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(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol | CAS No. 17230-88-5

(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol

Basic Information

Chemical_Structure_Of

CAS Number

17230-88-5

Molecular Formula

C22H27NO2

Molecular Weight

337.5 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

224.4-226.80C

Boiling Point

473.76°C (rough estimate)

Water Solubility

Partly soluble in water. Soluble in chloroform (25 mg/ml), acetone, acetonitrile, and ethanol. 17beta-Hydroxy-2,4,17a-pregnadien-20-yno[2,3-d]isoxazole and 2,4,17a-Pregnadien-20-yno[2,3-d]isoxazol-17-ol are the synonym of this compound.

Flash Point

243 °C

Refractive Index

1.5614 (estimate)

Specific Rotation

D25 +7.5° (ethanol); D25 +21.9° (chloroform)

SMILES

CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5

InChI

InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

InChIKey

POZRVZJJTULAOH-LHZXLZLDSA-N

LogP

4.081

Complexity

677

Synonyms & References

English

Danazol (JP17/USP/INN)
NSC 270916
Danocrine (TN)
BRD-K48970916-001-03-0
NC00557
17a-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
DANAZOL [USAN]
CHEMBL1479
[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol
NSC270916
Danazolum [INN-Latin]
Danazol, USP
Prestwick3_000105
(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
NSC-270916
SR-01000760722-2
DANAZOL [WHO-DD]
Danogen
CHEBI:4315
Tox21_112114_1
SMR000058321
Ladogal
EINECS 241-270-1
Danazole
CCRIS 6747
DANAZOL [ORANGE BOOK]
1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol
C06938
HMS2095E12
17-alpha-2,4-Pregnadien-20-yno(2,3-d)isoxazol-17-ol

MDL Number

MFCD00056838

Customs Code

2937290014

Related Compounds

1,3-Dibromo-2,4-dichloro-5-fluorobenzene structure

1,3-Dibromo-2,4-dichloro-5-fluorobenzene

CAS Number: 1000573-45-4

Molecular Formula: C6HFCl2Br2

N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-beta-alanine structure

N-(2-Methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]-beta-alanine

CAS Number: 103687-96-3

Molecular Formula: C17H19NO5S

5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]cytidine structure

5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]cytidine

CAS Number: 112897-99-1

Molecular Formula: C30H31N3O7

Darunavir-d9 structure

Darunavir-d9

CAS Number: 1133378-37-6

Molecular Formula: C27H28D9N3O7S

2-Bromo-3-isopropoxypyridine structure

2-Bromo-3-isopropoxypyridine

CAS Number: 113503-65-4

Molecular Formula: C8H10BrNO

Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate structure

Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate

CAS Number: 116543-91-0

Molecular Formula: C11H7FO4

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-6-chromanecarbonitrile structure

(3S,4R)-3-Hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopenten-1-yl)oxy]-6-chromanecarbonitrile

CAS Number: 121055-10-5

Molecular Formula: C17H17NO4

Methyl 5-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate structure

Methyl 5-chloropyrazolo[1,5-a]pyrimidine-2-carboxylate

CAS Number: 1263059-26-2

Molecular Formula: C8H6ClN3O2

8-Bromoisoquinolin-1-amine structure

8-Bromoisoquinolin-1-amine

CAS Number: 1337879-85-2

Molecular Formula: C9H7BrN2

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Supplier Information

Yangzhou Pharmaceutical Co., Ltd.

CAS Number: 17230-88-5

ShangHaiJiZhiShengHua Technology Co Ltd

CAS Number: 17230-88-5

Shanghai Mofu Medicine Technology Co., Ltd.

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Shenzen Excellero Biotechnology Co., Ltd.

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Yiming Biotechnology (Shanghai) Co., Ltd

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Hubei Hanwei Chemical Co., Ltd.

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Shanghai Luofa Biochemical Technology Co., Ltd.

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Hubei Yangxin Pharmaceutical Technology Co., Ltd.

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Shanghai Huicheng Biotechnology Co., Ltd.

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ShangHaiYiJiShengWuKeJiYouXianGongSiXiaoShouBu

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HePeng （ ShangHai ） Biotechnology Co Ltd

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Beijing Solabe Technology Co., Ltd.

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Hubei Shixing Chemical Co., Ltd.

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Shanghai Aladdin Bio-Technologies Co., Ltd.

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