3-Oxo-4-aza-5-androstene-17beta-carboxylic acid

HCID 475447CAS 103335-54-2

基本情報

標準SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
InChIKey: WNUUCDPRBZUXGL-UUBMZHIOSA-N
分子式: C19H27NO3
平均分子量: 317.4 g/mol
単同位体質量: 317.19909372

名称と識別子

優先名称: 3-Oxo-4-aza-5-androstene-17beta-carboxylic acid
IUPAC: (1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
英語名: 3-Oxo-4-azaandrost-5-EEN-17-beta-carbonzuur
分子式: C19H27NO3
分子量: 317.42

名称と別名

103335-54-23-Oxo-4-aza-5-androstene-17beta-carboxylic acidUNII-UCI904SOZGUCI904SOZG1H-Indeno(5,4-f)quinoline-7-carboxylic acid, 2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS)-DTXSID708936283-Oxo-4-aza-5-androstene-17.beta.-carboxylic acid(4ar,4bs,6as,7s,9as,9bs)-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-4a,6a-dimethyl-2-oxo-1h-indeno(5,4-f)quinoline-7-carboxylic acid(4ar,4bs,6as,7s,9as,9bs)-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-4a,6a-dimethyl-2-oxo-1h-indeno[5,4-f]quinoline-7-carboxylic acid1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS)-RefChem:95213DTXCID401323657

名称をさらに表示

4-AZA-5-ANDROSTEN-3-ONE-17-BETA-CARBOXYLIC ACIDdelta-5 aza acidFinasteride Impurity 38WNUUCDPRBZUXGL-UUBMZHIOSA-N3-Oxo-4-aza-5-andron-17B-carboxylic acid4-aza-5-androsten-3-oxo-17β-carboxylic acid3-Oxo-4-azaandrost-5-ene-17β-carboxylic Acid3-Oxo-4-aza-5-androstene-17b-carboxylic acid3-Oxo-4-aza-5-androstene-17β-carboxylic Acid

600-423-6Dutasteride Impurity 36(4ar,4bs,6as,7s,9as,9bs)-4a,6a-dimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid3-Oxo-4-azaandrost-5-ene-17beta-carboxylic acid3-OXO-4-AZAANDROST-5-EEN-17-BETA-CARBONZUUR3-Oxo-4-aza-5-androstene-17|A-carboxylic acid3-Oxo-4-aza-5-androstene-17?-carboxylic Acid

データベース識別子

CAS: 103335-54-2
PubChem CID: 475447
DTXSID: DTXSID70893628
UNII: UCI904SOZG
EC Number: 407-830-6、600-423-6

物性

構造計算による物性

XLogP: 3.2
極性表面積: 66.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 23
形式電荷: 0
複雑度: 597

物理化学的性質

融点: 308 ℃ · >308℃
沸点: 541.4 · 541.4±50.0 °C(Predicted)
比重(密度): 1.21 · 1.21
溶解性: 1.27 in · 1.27 in mg/100g standard fat at 20 ℃
酸解離定数(Pka): 4.79 · 4.79±0.60(Predicted)
水溶解度: 1.46 mg/L · 1.46mg/L
LogP: 1.33 at · 1.33 at 20℃

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.7% (1 of 27) of reports.

H413 (96.3%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 27 reports by companies from 2 notifications to the ECHA C&L Inventory.

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

危険有害性情報

Regulatory InformationStatus: No longer Valid Update: 12-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6555

Hazard Classes and Categories · 2 件

Aquatic Chronic 4 (96.3%)

Aquatic Chronic 2 (50%)

安全データ

ridadr: 3077
hazard_class: 9
packing_group: III

化学と産業

応用分野

使用3-Oxo-4-aza-5-androstene-17β-carboxylic Acid is an intermediate used in the synthesis of 5β-Finasteride (F342030), which is an azasteroid and 5β-isomeric impurity of Finasteride (F342000).