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Home> Encyclopedia >Pharmaceutical Intermediates>Hormones and synthetic substitutes>Pharmaceutical
1,3,5(10)-Estratrien-3-ol-17-one structure
1,3,5(10)-Estratrien-3-ol-17-one structure

1,3,5(10)-Estratrien-3-ol-17-one

Iupac Name:(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CAS No.: 53-16-7
Molecular Weight:270.36600
Modify Date.: 2022-11-10 14:52
Introduction: Estrone, 3-hydroxyestra-1,3,5(10)-trien-17-one, is less active than estradiol but more active than itsmetabolite, estriol. As the salt of its 3-sulfate ester, estroneis the primary ingredient in conjugated estrogens, USP, andesterified estrogens, USP. Although originally obtainedfrom the urine of pregnant mares (about 10 mg/L), estroneis now prepared synthetically. Estrone itself is not availablein commercial oral formulations, but can be obtained at compounding pharmacies as a topical formulation. Oleoylestrone,the C3 ester of estrone with oleic acid, is in phase IIclinical trials for the treatment of obesity. This acyl estronederivative reduces fat stores by a mechanism not involvingthe ER, although some of the oleoyl-estrone is hydrolyzedto estrone in vivo. View more+
1. Names and Identifiers
1.1 Name
1,3,5(10)-Estratrien-3-ol-17-one
1.2 Synonyms

1,3,5(10)-Estratrien-3-ol-17-one, 3-Hydroxy-1,3,5(10)-estratrien-17-one, Folliculin 1,3,5-ESTRATRIEN-3-OL-17-ONE 3-Hydroxy-1,3,5(10)-estratrien-17-one 3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one 3-Hydroxyestra-1(10),2,4-trien-17-one 3-Hydroxyestra-1,3,5(10)-trien-17one 3-Hydroxyoestra-1,3,5(10)-trien-17-one Crinovaryl Cristallovar Destrone Disynformon E 1 EINECS 200-164-5 Endofolliculina Estra-1(10),2,4-trien-17-one, 3-hydroxy- ESTRA-1,3,5(10)-TRIEN-3-OL-17-ONE Estrin estrol Estron Estrona Estrone Estrone (200 mg) Estrone, Plant Base, USP Estrone,1,3,5(10)-Estratrien-3-ol-17-one, 3-Hydroxy-1,3,5(10)-estratrien-17-one, Folliculin Estrone-A Estropipate (Estrone) Estrugenone Estrusol Femestrone Femidyn Fem-O-Gen Folikrin Folipex Folisan Follestrine Folliculin Folliculine Follicunodis Glandubolin Hiestrone Hormestrin Hormofollin Hormovarine Kestrone Ketodestrin Ketohydroxy-estratriene Ketohydroxyestrin Ketohydroxyoestrin Kolpon Menformon MFCD00003620 Oestrin OESTROFORM OESTRON Oestrone Oestronum Oestroperos Ovifollin Perlatan Theelin Thelestrin Thelykinin Tokokin Wynestron

1.3 CAS No.
53-16-7
1.4 CID
5870
1.5 EINECS(EC#)
200-164-5
1.6 Molecular Formula
C18H22O2 (isomer)
1.7 Inchi
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
1.8 InChkey
DNXHEGUUPJUMQT-CBZIJGRNSA-N
1.9 Canonical Smiles
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
1.10 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
2. Properties
2.1 Density
1.164 g/cm3
2.1 Melting point
258-260°C(lit.)
2.1 Boiling point
445.2ºC at 760 mmHg
2.1 Refractive index
165 ° (C=1, Dioxane)
2.1 Flash Point
189.7ºC
2.1 Precise Quality
270.16200
2.1 PSA
37.30000
2.1 logP
3.81740
2.1 Solubility
0.03 g/L
2.2 AnalyticLaboratory Methods
DETERMINATION OF ESTRONE; AS SODIUM ESTRONE SULFATE; /& AS ESTRONE; BY SPECTROPHOTOMETRY/.
2.3 Appearance
White crystalline powder
2.4 Chemical Properties
Crystalline Solid
2.5 Color/Form
Small, white crystals, or white to creamy white, crystalline powder.
ALPHA: MONOCLINIC CRYSTALS FROM ALC; BETA & GAMMA: ORTHORHOMBIC CRYSTALS FROM ALC
Crystals from acetone
Exists in three crystalline phases, one monoclinic, the other two orthorhombic.
2.6 Decomposition
When heated to decomposition it emits acrid smoke and fumes.
2.7 Odor
Odorless
2.8 Physical
Solid
2.9 pKa
pKa 10.77±0.02(H2O)(Approximate)
2.10 Water Solubility
0.03 g/L
2.11 Spectral Properties
SPECIFIC OPTICAL ROTATION: +158 TO +165 DEG @ 25 DEG C/D (DIOXANE)
Specific optical rotation: +152 deg @ 22 deg C/D (concentration by volume = 0.995 g in 100 ml chloroform)
SADTLER REF NUMBER: 1288 (IR, PRISM); MAX ABSORPTION (ALC): 280 NM (LOG E= 3.37)
IR: 5481 (Coblentz Society Spectral Collection)
UV: 20783 (Sadtler Research Laboratories Spectral Collection)
MASS: 1958 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Maximum absorption (p-dioxane): 282, 296 nm (E 2300, 2130); (concentrated sulfuric acid): 300, 450 nm; (0.1M sodium hydroxide): 239, 293 nm
2.12 Stability
Stable under normal temperatures and pressures.
2.13 StorageTemp
room temp
3. Use and Manufacturing
3.1 Definition
ChEBI: A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17.
3.2 General Description
Estrone, 3-hydroxyestra-1,3,5(10)-trien-17-one, is less active than estradiol but more active than itsmetabolite, estriol. As the salt of its 3-sulfate ester, estroneis the primary ingredient in conjugated estrogens, USP, andesterified estrogens, USP. Although originally obtainedfrom the urine of pregnant mares (about 10 mg/L), estroneis now prepared synthetically. Estrone itself is not availablein commercial oral formulations, but can be obtained at compounding pharmacies as a topical formulation. Oleoylestrone,the C3 ester of estrone with oleic acid, is in phase IIclinical trials for the treatment of obesity. This acyl estronederivative reduces fat stores by a mechanism not involvingthe ER, although some of the oleoyl-estrone is hydrolyzedto estrone in vivo.
3.3 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 91 companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (21.98%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (20.88%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (20.88%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H350 (40.66%): May cause cancer [Danger Carcinogenicity]
H351 (54.95%): Suspected of causing cancer [Warning Carcinogenicity]
H360 (78.02%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H361 (20.88%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
H362 (34.07%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
H412 (19.78%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P260, P261, P263, P264, P270, P271, P273, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P308+P313, P312, P322, P330, P363, P405, and P501
3.4 Methods of Manufacturing
... From mexican yam (Dioscorea Mexicana) ... via 16-dehydropregnenolone acetate; ... side chain at position-17 ... degraded by ... forming 2-oxime and then ... Beckmann rearrangement with p-acetamidobenzenesulfonyl chloride; to 17-acetamido ... which ... with ... sulfuric ... forms enamine acetate; ... hydrolyzed to ... estrone;.
3.5 Potential Exposure
Synthesized from ergosterol. Used incombination with progestogen as an oral contraceptive.
3.6 Purification Methods
Purify estrone by chromatography on silica gel, eluting with 2:1 hexane/EtOAc and recrystallising from EtOH or Et2O/EtOH. [Danishefsky & Cain J Am Chem Soc 98 4975 1976.] The acetate [901-93-9] crystallises from EtOH with m 125-127o. [Beilstein 8 III 1171.]
3.7 Shipping
UN3249 Medicine, solid, toxic, n.o.s., HazardClass: 6.1; Labels: 6.1-Poisonous materials.
3.8 Usage

A metabolite of 17-Estradiol

4. Safety and Handling
4.1 Symbol
GHS08
4.1 Hazard Codes
T
4.1 Signal Word
Danger
4.1 Risk Statements
R45; R60; R61
4.1 Safety Statements
S53-S45
4.1 Exposure Standards and Regulations
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
4.2 Packing Group
I; II; III
4.2 Octanol/Water Partition Coefficient
log Kow= 3.13
4.3 Other Preventative Measures
WORKROOMS MUST BE KEPT VERY CLEAN, & CONTAMINATED CLOTHING SHOULD BE DESTROYED OR CLEANED. ... COMPLETE PREVENTION OF ENVIRONMENTAL POLLUTION IS NEVERTHELESS NOT EASY, BECAUSE OF PERSISTENCE OF LIGHT POWDER IN AIR. WORKER MUST THEREFORE CO-OPERATE IN PREVENTION OF CHRONIC INTOXICATION ... . /ESTROGENS/
HERMETICALLY SEALED MACHINES, DUST ASPIRATION & AIR CONDITIONING ARE IMPORTANT SAFETY MEASURES.
4.4 Hazard Declaration
H351-H360-H362
4.4 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
4.5 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.5 Safety Profile
Confirmed carcinogen with experimental carcinogenic, neoplastigenic, tumorigenic, and teratogenic data. A poison by intraperitoneal and subcutaneous routes. Human reproductive effects by implantation: spermatogenesis and impotence. Mutation data reported. A steroid drug for the treatment of menopause and ovariectomy symptoms. When heated to decomposition it emits acrid smoke and irritating fumes.
4.6 Caution Statement
P201-P263-P281-P308 + P313
4.6 Formulations/Preparations
GRADES: NF
VARIOUS SULFATE ESTERS OF ESTRONE, NF ... AVAILABLE IN TABLETS CONTAINING 0.75 TO 5 MG (MORESTIN, OGEN) ... THESE ESTERS & ESTRONE ... ALSO SUPPLIED UNDER VARIOUS TRADE NAMES IN AQUEOUS SUSPENSION & OILY SOLN CONTAINING 1 TO 5 MG/ML FOR IM INJECTION.
Parenteral suspension: 5 mg/ml
Vials, 2 mg/ml and 5 mg/ml.
4.7 Incompatibilities
May react exothermically with reducingagents to generate flammable gaseous hydrogen.Incompatible with oxidizers (chlorates, nitrates, peroxides,permanganates, perchlorates, chlorine, bromine, fluorine,etc.); contact may cause fires or explosions. Keep awayfrom alkaline materials, strong bases, strong acids, oxoacids,and epoxides. 1,3,5(10)-Estratrien-3-ol-17-one Preparation Products And Raw materials Preparation Products
4.8 WGK Germany
3
4.8 RTECS
KG8575000
4.8 Report

NTP 10th Report on Carcinogens. Animal Sufficient Evidence IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 6 , 1974,p. 123.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?)IMEMDT ?? IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 21 , 1979,p. 343.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

4.9 Safety

Hazard Codes of Estrone (CAS NO.53-16-7):?T
Risk Statements: 45-60-61?
R45: May cause cancer.?
R60: May impair fertility.?
R61: May cause harm to the unborn child.
Safety Statements: 53-45?
S53: Avoid exposure - obtain special instructions before use.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3
RTECS: KG8575000
Confirmed carcinogen with experimental carcinogenic, neoplastigenic, tumorigenic, and teratogenic data. A poison by intraperitoneal and subcutaneous routes. Human reproductive effects by implantation: spermatogenesis and impotence. Mutation data reported. A steroid drug for the treatment of menopause and ovariectomy symptoms. When heated to decomposition it emits acrid smoke and irritating fumes.

4.10 Specification

Synonyms of?Estrone (CAS NO.53-16-7) are1,3,5(10)-Estratrien-3-ol-17-one ;?1,3,5(10)-Oestratrien-3-ol-17-one ;?3-08-00-01171 (Beilstein Handbook Reference) ;?3-Hydroxy-17-keto-estra-1,3,5-triene ;?3-Hydroxy-17-keto-oestra-1,3,5-triene ;?3-Hydroxy-oestra-1,3,5(10)-trien-17-one ;?3-Hydroxyestra-1,3,5(10)-trien-17-one ;?3-Hydroxyestra-1,3,5(10)-triene-17-one ;?Aquacrine ;?Crinovaryl ;?Cristallovar ;?Crystogen ;?Destrone ;?Disynformon ;?E(sub 1) ;?Endofolliculina ;?Estra-1,3,5(10)-trien-17-one, 3-hydroxy- ;?Estrogenic substance ;?Estron ;?Estrona ;?Estrone-A ;?Estronum ;??Estrovarin ;?Estrugenone ;?Estrusol ;?Fem-O-Gen ;?Femestrone injection ;?Femidyn ;?Folikrin ;?Folipex ;?Folisan ;?Follestrine ;?Follestrol ;?Follicular hormone ;?Folliculin ;?Folliculine ;?Folliculine benzoate ;?Follicunodis ;?Glandubolin ;?Hiestrone ;?Hormestrin ;?Hormofollin ;?Hormovarine ;?Kestrone ;?Ketodestrin ;?Ketohydroxy-estratriene ;?Ketohydroxyestrin ;?Ketohydroxyoestrin ;?Kolpon ;?Menagen ;?Menformon ;?Mestronaq ;?Natural estrogenic substance-estrone ;?Oestrin ;?Oestroform ;?Oestrone ;?Oestronum ;?Oestroperos ;?Ovex (tablets) ;?Ovifollin ;?Perlatan ;?Solliculin ;?Theelin ;?Thelestrin ;?Thelykinin ;?Thynestron ;?Tokokin ;?Unden ;?Unden (pharmaceutical) ;?Wynestron ;?delta-1,3,5-Estratrien 3beta-ol-17-one ;?delta-1,3,5-Oestratrien-3beta-ol-17-one ;?delta-1,3,5-estratrien-3-beta-ol-17-one ;?delta-1,3,5-oestratrien-3-beta-ol-17-one .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 1A

Reproductive toxicity, Additional category for effects on or via lactation

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H362 May cause harm to breast-fed children

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Merck
3708
8.1 BRN
1915077
8.2 Description
Estrone is one of the three naturally occurring estrogens, the others being estradiol and estriol. Estrone is synthesized from androstenedione by the aromatase enzyme system in the ovaries and placenta, and is also synthesized from estradiol by 17-hydroxy steroid dehydrogenase in the liver.Serum concentrations of estrone in premenopausal women fluctuate according to the menstrual cycle and becomes the most predominant estrogen in postmenopausal women.The binding affinities of estrone to the estrogen receptors α and β are approximately 60% and 37% relative to estradiol.
8.3 Chemical Properties
Estrone is an odorless white crystalline powder.
Estrone is supplied as a crystalline solid. A stock solution may be made by dissolving the estrone in an organic solvent purged with an inert gas. Estrone is soluble in organic solvents such as DMSO and dimethyl formamide (DMF). The solubility of estrone in these solvents is approximately 20 mg/ml.
Estrone is sparingly soluble in aqueous buffers. For maximum solubility in aqueous buffers, estrone should first be dissolved in DMF and then diluted with the aqueous buffer of choice. Estrone has a solubility of approximately 0.15 mg/ml in a1:5 solution of DMF:PBS (pH 7.2) using this method. We do not recommend storing the aqueous solution for more than one day.
8.4 Originator
Estrone,Abbott
8.5 Uses
Estrone is a metabolite of 17β-Estradiol (E888000). During the metabolism, it is in rapid equilibrium with Estriol (E888960) and 17β-Estradiol (E888000) (1). Causes the feminization of male fish at human and animal waste sites (2). This compound is a contaminant of emerging concern (CECs). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA), environmental, and food contaminants.
8.6 Uses
A metabolite of 17β-Estradiol.
8.7 Uses
Estrone is a weak form of estrogen and exists as estrone sulphate. Estrone is a luteolytic estrogen produced by the corpus luteum. In the follicle, estrone is synthesized from androstenedione by the action of cytochrome P450 aromatase.
Estrone has been used:
as medium supplement for hormone based degranulation studies of natural killer cells.
as an endocrine disrupting compound for screening bacterial biosensor in toxic water.
as medium component for monitoring fatty acid synthase (FASN) activity in breast adenocarcinoma cell lines.
8.8 Definition
ChEBI: A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17.
8.9 Manufacturing Process
1-Vinyl-1,2,3,4-tetrahydronaphthalene-1,6-diol reacts with 2- methylcyclopentane-1,3-dione in the presence of Triton B in tert-butanol gives a good yield of δ1,3,5(10),9(11)-8,14-secoestratetraen-3-ol-14,17-dione, melting point 124°-126°C (from methanol).
δ1,3,5(10),9(11)-8,14-Secoestratetraen-3-ol-14,17-dione under influence of hydrochloric acid in tetrahydrofurane cyclises into δ1,3,5(10),8,14-estrapentaen- 3-ol-17-one, melting point 216°-218°C.
δ1,3,5(10),8,14-Estrapentaen-3-ol-17-one is converted to d,l-8-dehydroestrone by selective hydrogenation with hydrogen, melting point 251°-254°C (from methanol). Exhaustive hydrogenation of δ1,3,5(10),8,14-estrapentaen-3-ol-17- one give d,l-8-isoestrone.
d,l-8-Isoestrone in the presence of hydrochloric acid in tetrahydrofurane isomerizes into d,l-9(11)-dehydroestrone, melting point 262°-265°C (from alcohol).
Hydrogenation of d,l-9(11)-dehydroestrone in tetrahydrofuran in the presence of Pd/CaCO3 yields the estrone, melting point 251°-252°C (from acetone).
8.10 Brand name
Estrogenic Substance (Wyeth); Theelin (Parkdale).
8.11 Therapeutic Function
Estrogen
8.12 General Description
Estrone, 3-hydroxyestra-1,3,5(10)-trien-17-one, is less active than estradiol but more active than itsmetabolite, estriol. As the salt of its 3-sulfate ester, estroneis the primary ingredient in conjugated estrogens, USP, andesterified estrogens, USP. Although originally obtainedfrom the urine of pregnant mares (about 10 mg/L), estroneis now prepared synthetically. Estrone itself is not availablein commercial oral formulations, but can be obtained at compounding pharmacies as a topical formulation. Oleoylestrone,the C3 ester of estrone with oleic acid, is in phase IIclinical trials for the treatment of obesity. This acyl estronederivative reduces fat stores by a mechanism not involvingthe ER, although some of the oleoyl-estrone is hydrolyzedto estrone in vivo.
8.13 Hazard
A carcinogen (OSHA).
8.14 Biochem/physiol Actions
Estrone is an agonist for the estrogen receptor. The estradiol to estrone interconversion is favourable in menopause. Oral hormone replacement therapy (HRT) of estradiol-17β increases circulating levels of estrone.
8.15 Safety Profile
Confirmed carcinogen with experimental carcinogenic, neoplastigenic, tumorigenic, and teratogenic data. A poison by intraperitoneal and subcutaneous routes. Human reproductive effects by implantation: spermatogenesis and impotence. Mutation data reported. A steroid drug for the treatment of menopause and ovariectomy symptoms. When heated to decomposition it emits acrid smoke and irritating fumes.
8.16 Chemical Synthesis
Estrone, 3-hydroxyestra-1,3,5(10)-trien-17-one (28.1.9), has been made synthetically in various ways. According to one of the first and most simple schemes, synthesis was carried out in the following manner. Condensation of 3-methoxyphenylacetylene with bicyclohexane-1,5-dione in a Favorskii reaction conditions lead to the corresponding carbinol (28.1.1). The triple bond was reduced by hydrogen over a palladium catalyst, forming the tertiary alcohol (28.1.2), which was then dehydrated in acidic conditions to give the compound (28.1.3). Intramolecular alkylation of this compound in the presence of anhydrous aluminum chloride formed a tetracyclic ketone (28.1.4), which during condensation with benzaldehyde was transformed into an eneone (28.1.5). This was methylated at the β-position relative to the keto-group by methyl iodide in the presence of potassium tert-butylate, and the resulting compound (28.1.6) underwent ozonolysis, forming the dicarboxylic acid (28.1.7). Cyclization of this compound to a cyclopentanone derivative lead to the formation of methyl ester of the desired estrone (28.1.8), and demethylation of the phenolic hydroxyl group by hydrobromic acid formed the desired estrone (28.1.9).

8.17 Potential Exposure
Synthesized from ergosterol. Used in combination with progestogen as an oral contraceptive.
8.18 Shipping
UN3249 Medicine, solid, toxic, n.o.s., Hazard Class: 6.1; Labels: 6.1-Poisonous materials.
8.19 Purification Methods
Purify estrone by chromatography on silica gel, eluting with 2:1 hexane/EtOAc and recrystallising from EtOH or Et2O/EtOH. [Danishefsky & Cain J Am Chem Soc 98 4975 1976.] The acetate [901-93-9] crystallises from EtOH with m 125-127o. [Beilstein 8 III 1171.]
8.20 Incompatibilities
May react exothermically with reducing agents to generate flammable gaseous hydrogen. Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, and epoxides.
9. Computational chemical data
  • Molecular Weight: 270.36600g/mol
  • Molecular Formula: C18H22O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 270.161979940
  • Monoisotopic Mass: 270.161979940
  • Complexity: 418
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAEGCIgIJjKCERKAcAAkwBEImAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAAAA==
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