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

4-AZA-5-ANDROSTEN-3-ONE-17-BETA-CARBOXYLIC ACID · delta-5 aza acid · Finasteride Impurity 38 · WNUUCDPRBZUXGL-UUBMZHIOSA-N · 3-Oxo-4-aza-5-andron-17B-carboxylic acid · 4-aza-5-androsten-3-oxo-17β-carboxylic acid · 3-Oxo-4-azaandrost-5-EEN-17-beta-carbonzuur · 3-Oxo-4-azaandrost-5-ene-17β-carboxylic Acid

https://huagongshe.com/ko/chemical/475447

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

식별자 및 물리적 특성

CAS No.	103335-54-2
분자식	C19H27NO3
평균 분자량	317.4 g/mol
단동위원소 질량	317.19909372 g/mol
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
PubChem CID	475447
EC No.	407-830-6
DTXSID	DTXSID70893628

화학 및 물리적 성질

XLogP	3.2
극성 표면적	66.4
수소 결합 공여자 수	2
수소 결합 수용자 수	3
회전 가능 결합 수	1
무거운 원자 수	23
형식 전하	0
복잡도	597
녹는점	>308℃
끓는 점	541.4±50.0 °C(Predicted)
밀도	1.21
용해도	1.27 in mg/100g standard fat at 20 ℃
pKa(산도 계수)	4.79±0.60(Predicted)
용해도	1.46mg/L
LogP(분배 계수)	1.33 at 20℃

안전 및 규제

GHS 분류	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]
규제 정보	Status: No longer Valid Update: 12-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6555
Hazard Classes and Categories	Aquatic Chronic 4 (96.3%)Aquatic Chronic 2 (50%)
운송 번호(UN)	3077
포장분류	III
위험 등급	9

용도

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).