Quinestrol

Iupac Name：(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

CAS No.: 152-43-2

Molecular Weight：364.529

Modify Date.: 2022-11-10 14:52

Introduction: antibacterial, antimycoplasmal, isoleucyl-tRNA synthetase inhibitor View more+

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1. Names and Identifiers

1.1 Name: Quinestrol
1.2 Synonyms: (17α)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yn-17-ol 17a-Ethynylestradiol 3-cyclopentylether 17-Ethynylestradiol cyclopentyl ether 17α-Ethynylestradiol 3-cyclopentyl ether 19-Nor-17a-pregna-1,3,5(10)-trien-20-yn-17-ol,3-(cyclopentyloxy)- (6CI,7CI,8CI) 19-Nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)- 19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-, (17α)- 3-(Cyclopentyloxy)-19-nor-17a-pregna-1,3,5(10)-trien-20-yn-17-ol 3-(Cyclopentyloxy)-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol 3-Cyclopentyloxy-17a-ethynyl-1,3,5(10)-estratrien-17-ol 3-Cyclopentyloxy-17a-ethynylestra-1,3,5(10)-trien-17b-ol 3-Cyclopentyloxy-17α-ethynyl-1,3,5(10)-estratrien-17-ol 3-Cyclopentyloxy-17α-ethynylestra-1,3,5(10)-trien-17β-ol EECPE Eston Estrovis Estrovis 4000 Estrovister Ethynylestradiol-3-cyclopentyl ether Plestrovis Qui-Lea W 3566

1.3 CAS No.: 152-43-2

1.4 CID: 9046

1.5 EINECS(EC#): 205-803-1

1.6 Molecular Formula: C25H32O2 (isomer)

1.7 Inchi: InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

1.8 InChIkey: PWZUUYSISTUNDW-VAFBSOEGSA-N

1.9 Canonical Smiles: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5

1.10 Isomers Smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5

2. Properties

2.1 Density: 1.15 g/cm³

2.1 Melting point: 107 - 108

2.1 Boiling point: 502.5 °C at 760 mmHg

2.1 Refractive index: 1.596

2.1 Flash Point: 218.8 °C

2.1 Precise Quality: 364.24000

2.1 PSA: 29.46000

2.1 logP: 5.22840

2.1 Appearance: crystals

2.2 Color/Form: Powder

2.3 Physical: Solid

2.4 pKa: 13.10±0.40(Predicted)

2.5 Water Solubility: Insoluble

2.6 Stability: Stable at normal temperatures and pressures.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (57.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (57.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (57.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H350 (57.5%): May cause cancer [Danger Carcinogenicity]
H351 (42.5%): Suspected of causing cancer [Warning Carcinogenicity]
H360 (97.5%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H362 (40%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

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, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P308+P313, P312, P322, P330, P363, P405, and P501

3.2 Usage: antibacterial, antimycoplasmal, isoleucyl-tRNA synthetase inhibitor

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R46;R61;R20/21/22

4.1 Safety Statements: S53;S22;S36/37/39;S45

4.1 WGK Germany: 3

4.1 RTECS: RC8948000

4.1 Toxicity: Organic Compound; Ether; Drug; Hormone Replacement Agent; Metabolite; Estrogen; Synthetic Compound

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H350 May cause cancer H360 May damage fertility or the unborn child
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. 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

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

152-43-2Total: 2 Synthesis Route

96-41-3 73 Suppliers

124263-27-0

152-43-2 61 Suppliers

Literatures:
Gazzetta Chimica Italiana, , vol. 93, p. 1503 - 1519
Yield: null

96-41-3 73 Suppliers

100271-25-8

152-43-2 61 Suppliers

Literatures:
Steroids, , vol. 2, p. 387 - 392
Yield: null

8. Precursor and Product

precursor:

100271-25-8

124263-27-0

96-41-3

9. Computational chemical data

Molecular Weight: 364.529g/mol
Molecular Formula: C₂₅H₃₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 364.240230259
Monoisotopic Mass: 364.240230259
Complexity: 613
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 29.5
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 5
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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYMAAAAAAAGDBAAAAGgAACAAAD1SgmAIyBoAABgDAGiBCAAgCCAAgIAAIiAAGCIgMJiKEMRqCeCCkwBEIqAeAwPAPoAABAAAQAADAAAYAACAAAYAADAAAAA==

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