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Home> Encyclopedia >Hormones and synthetic substitutes>Pharmaceutical Intermediates>Pharmaceutical
Fluoxymesterone structure
Fluoxymesterone structure

Fluoxymesterone

Iupac Name:(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,
17-trimethyl-1,2,6,7,8,11,12,14,15,
16-decahydrocyclopenta[a]phenanthren-3-one
CAS No.: 76-43-7
Molecular Weight:336.440863
Modify Date.: 2022-11-01 08:05
Introduction: Fluoxymesterone is an anabolic steroid with androgenic activity. Fluoxymesterone is used in the treatment of male hypogonadism. Fluoxymesterone showed antitumor effects on pregnancy-dependent mammary tumors TPDMT-4. View more+
1. Names and Identifiers
1.1 Name
Fluoxymesterone
1.2 Synonyms

(11Β,17Β)-9-Fluoro-11,17-dihydroxy-17-methylandrost-4-en-3-one (8S,9R,10S,11S,13S,14S,17S)-9-Fluor-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-triméthyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one 11b,17b-Dihydroxy-9a-fluoro-17a-methyl-4-androsten-3-one 11-beta,17-beta-Dihydroxy-9-alpha-fluoro-17-alpha-methyl-4-androster-3-one 17-alpha-methyl-9-alpha-fluoro-11-beta-hydroxytesterone 17-alpha-Methyl-9-alpha-fluoro-11-beta-hydroxytestosterone 9a-Fluoro-11b-hydroxy-17a-methyltestosterone 9-alpha-fluoro-11-beta,17-beta-dihydroxy-17-alpha-methyl-4-androstene-3-one 9alpha-Fluoro-11beta,17beta-dihydroxy-17alpha-methyl-4-androstene-3-one 9-alpha-fluoro-11-beta-hydroxy-17-methyltestosterone 9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone 9-alpha-Fluoro-17-alpha-methyl-11-beta,17-dihydroxy-4-androsten-3-one 9α-Fluoro-11Β-hydroxy-17-methyltestosterone Androst-4-en-3-one, 9-fluoro-11,17-dihydroxy-17-methyl-, (11Β,17Β)- Androst-4-en-3-one, 9-fluoro-11Β,17Β-dihydroxy-17-methyl- EINECS 200-961-8 Halotestin MFCD00010480 Testosterone, 9-fluoro-11Β-hydroxy-17-methyl-

1.3 CAS No.
76-43-7
1.4 CID
6446
1.5 EINECS(EC#)
200-961-8
1.6 Molecular Formula
C20H29FO3 (isomer)
1.7 Inchi
InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
1.8 InChkey
YLRFCQOZQXIBAB-RBZZARIASA-N
1.9 Canonical Smiles
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F
1.10 Isomers Smiles
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F
2. Properties
2.1 Density
1.22
2.1 Melting point
240 oC
2.1 Boiling point
474.2 °C at 760 mmHg
2.1 Refractive index
1.562
2.1 Flash Point
240.6 °C
2.1 Precise Quality
336.21000
2.1 PSA
57.53000
2.1 logP
3.33220
2.1 Solubility
H2O: ≤0.5 mg/mL
2.2 Appearance
white to light yellow crystal powder
2.3 Chemical Properties
white to light yellow crystal powde
2.4 Color/Form
white
2.5 Odor
ODORLESS
2.6 pKa
13.40±0.70(Predicted)
2.7 Water Solubility
NEGLIGIBLE
2.8 Spectral Properties
Specific optical rotation: 109 deg (ethanol)
Max absorption (ethanol): 240 nm (epsilon= 16,700)
2.9 Stability
Stable under normal shipping and handling conditions.
2.10 StorageTemp
Store in a cool, dry place. Store in a tightly closed container. Hormones and antibiotics room.
3. Use and Manufacturing
3.1 Usage
Fluoxymesterone is an anabolic steroid with androgenic activity. Fluoxymesterone is used in the treatment of male hypogonadism. Fluoxymesterone showed antitumor effects on pregnancy-dependent mammary tumors TPDMT-4.
4. Safety and Handling
4.1 Symbol
GHS02, GHS07, GHS08
4.1 Hazard Codes
Xn
4.1 Signal Word
Danger
4.1 Risk Statements
R63
4.1 Safety Statements
22-36-24/25
4.1 Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl fluoxymesterone, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
4.2 Octanol/Water Partition Coefficient
log Kow = 2.38
4.3 Hazard Declaration
H225-H315-H360FD
4.3 DisposalMethods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
4.4 RIDADR
UN2252 - class 3 - PG 2 - 1,2-Dimethoxyethane solution
4.4 Safety Profile
Poison by ingestion. Moderatelytoxic by intraperitoneal route. Human systemic effects byingestion: dermatitis, changes in respiratory system andtransaminase activity. Human reproductive effects byingestion: spermatogenesis. An experimental teratogen.
4.5 Caution Statement
P201-P210-P280-P308 + P313-P370 + P378-P403 + P235
4.5 Formulations/Preparations
Oral: Tablets: 10 mg Fluoxymesterone Tablets (C-III), (Upsher-Smith).
Tablets, USP; 2 mg, 5 mg and 10 mg
4.6 WGK Germany
3
4.6 RTECS
BV8390000
4.6 Report

The IUPAC name of Androfluorene is (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 76-43-7, it is also named as Fluoxymesterone. The classification codes are Anabolic Agents; Androgen; Drug / Therapeutic Agent; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Mutation data; Reproductive Effect. Additionally, Androfluorene is white to light yellow crystal powder which is toxic and flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Furthermore, this chemical is used in biochemistry research.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.12; (6)ACD/BCF (pH 7.4): 26.12; (7)ACD/KOC (pH 5.5): 359.62; (8)ACD/KOC (pH 7.4): 359.62; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 89.43 cm3; (14)Molar Volume: 275.7 cm3; (15)Polarizability: 35.45×10-24 cm3; (16)Surface Tension: 47.6 dyne/cm; (17)Enthalpy of Vaporization: 85.02 kJ/mol; (18)Vapour Pressure: 5.5E-11 mmHg at 25°C; (19)Tautomer Count: 5; (20)Exact Mass: 336.210073; (21)MonoIsotopic Mass: 336.210073; (22)Topological Polar Surface Area: 57.5; (23)Heavy Atom Count: 24; (24)Complexity: 630.

When you are using this chemical, please be cautious about it as the following:
Avoid breathing dust, vapor, mist, or gas,?avoid contact with skin and eyes and?avoid ingestion and inhalation. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.?Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.

People can use the following data to convert to the molecule structure.?
1. SMILES:O=C4\C=C3/[C@]([C@@]2(F)[C@@H](O)C[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4
2.?InChI:InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 400ug/kg (0.4mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
Cancer Vol. 41, Pg. 758, 1978.
?
mouse LD50 intraperitoneal 2350mg/kg (2350mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Oyo Yakuri. Pharmacometrics. Vol. 14, Pg. 623, 1977.

4.7 Safety
Poison by ingestion. Moderately toxic by intraperitoneal route. Human systemic effects by ingestion: dermatitis, changes in respiratory system and transaminase activity. Human reproductive effects by ingestion: spermatogenesis. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of F?.
4.8 Specification

The IUPAC name of Androfluorene is (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 76-43-7, it is also named as Fluoxymesterone. The classification codes are Anabolic Agents; Androgen; Drug / Therapeutic Agent; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Mutation data; Reproductive Effect. Additionally, Androfluorene is white to light yellow crystal powder which is toxic and flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Furthermore, this chemical is used in biochemistry research.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 26.12; (6)ACD/BCF (pH 7.4): 26.12; (7)ACD/KOC (pH 5.5): 359.62; (8)ACD/KOC (pH 7.4): 359.62; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 89.43 cm3; (14)Molar Volume: 275.7 cm3; (15)Polarizability: 35.45×10-24 cm3; (16)Surface Tension: 47.6 dyne/cm; (17)Enthalpy of Vaporization: 85.02 kJ/mol; (18)Vapour Pressure: 5.5E-11 mmHg at 25°C; (19)Tautomer Count: 5; (20)Exact Mass: 336.210073; (21)MonoIsotopic Mass: 336.210073; (22)Topological Polar Surface Area: 57.5; (23)Heavy Atom Count: 24; (24)Complexity: 630.

When you are using this chemical, please be cautious about it as the following:
Avoid breathing dust, vapor, mist, or gas,?avoid contact with skin and eyes and?avoid ingestion and inhalation. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.?Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.

People can use the following data to convert to the molecule structure.?
1. SMILES:O=C4\C=C3/[C@]([C@@]2(F)[C@@H](O)C[C@]1([C@@H](CC[C@@]1(O)C)[C@@H]2CC3)C)(C)CC4
2.?InChI:InChI=1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo oral 400ug/kg (0.4mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"
Cancer Vol. 41, Pg. 758, 1978.
?
mouse LD50 intraperitoneal 2350mg/kg (2350mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Oyo Yakuri. Pharmacometrics. Vol. 14, Pg. 623, 1977.

4.9 Toxicity
LD50 intraperitoneal in mouse: 2350mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

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.

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. Precursor and Product
9. Computational chemical data
  • Molecular Weight: 336.440863g/mol
  • Molecular Formula: C20H29FO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 336.21007294
  • Monoisotopic Mass: 336.21007294
  • Complexity: 630
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 57.5
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 7
  • 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: AAADceB4MQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQPIyPCPgAAAAAAAAADAAAYAADAAAYAADAAAAA==
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