3-オキソ-4-アザ-5α-アンドロスタン-17β-カルボン酸

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid

HCID 9818495
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
103335-55-3
標準SMILES
C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIKey
MJXIPHMGYJXKLJ-MLGOENBGSA-N
分子式
C19H29NO3
平均分子量
319.4 g/mol
単同位体質量
319.21474379

名称と識別子

優先名称
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid
IUPAC
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
現地名
3-オキソ-4-アザ-5α-アンドロスタン-17β-カルボン酸
英語名
3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid
分子式
C19H29NO3
分子量
319.44

名称と別名

3-Oxo-4-aza-5alpha-androstane-17beta-carboxylic acid(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno(5,4-f)quinoline-7-carboxylic acidRefChem:403146407-820-1926-719-8103335-55-33-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid4-Aza-5alpha-androstan-3-one-17beta-carboxylic acid(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acidMFCD064110203-Oxo-4-aza-5alpha-androstan-17beta-carboxylic Acid
名称をさらに表示
3-オキソ-4-アザ-5α-アンドロスタン-17β-カルボン酸M3-ACIDF9 acidfinasteride iMpurityFinasteride Impurity ⅠDutasteride Impurity 3Dutasteride Acid DihydroFinasteride Intermediate M3ACIDDutasteride impurity A(C4X-16451)Dutasteride / Finasteride impurity3-Oxo-4-aza-5alpha-androstane-17bet
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-Hexadecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic acidMJXIPHMGYJXKLJ-MLGOENBGSA-N3-Oxo-4-aza-5a-androstan-17b-carboxylic Acid4-aza-5|A-androstan-3-one-17|A-carboxylic acidSCHEMBL950691DTXSID00431299Finasteride Dihydro Carboxylic AcidEX-A1950

データベース識別子

CAS
103335-55-3
PubChem CID
9818495
DTXSID
DTXSID00431299
EC Number
407-820-1、926-719-8

物性

構造計算による物性

XLogP
3.3
極性表面積
66.4 Ų
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

物理化学的性質

融点
308 °C · >308 °C(Solv: acetone (67-64-1))
沸点
518.2 · 518.2±50.0 °C(Predicted)
比重(密度)
1.145 · 1.145±0.06 g/cm3(Predicted)
溶解性
DMSO (Sparingly), Methanol (Very Slightly, Heated, Soniciated)
外見
powder to crystal
酸解離定数(Pka)
4.81 · 4.81±0.60(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H341 (16.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]；H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H373 (16.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28240；Status: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4033
Hazard Classes and Categories · 2 件

Repr. 2 (100%)

Acute Tox. 4 (33.3%)；Repr. 2 (50%)；STOT RE 2 (16.7%)；Aquatic Chronic 3 (33.3%)

法規制情報

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28240；Status: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4033

安全データ

hs_code
2937.29.9050

化学と産業

上流・下流製品情報

サプライヤー100 社

苏州道澜生物医药科技有限公司15952404857 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

関連反応

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