19-Hydroxyandrostenedione

HCID 252379CAS 510-64-5

기본 정보

표준 SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
분자식: C19H26O3
평균 분자량: 302.4 g/mol
단동위원소 질량: 302.18819469

이름 및 식별자

우선 이름: 19-Hydroxyandrostenedione
IUPAC: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
영어명: 19-HYDROXY-4-ANDROSTENE-3,17-DIONE
분자식: C19H26O3
분자량: 302.41

이름 및 동의어

19-Hydroxyandrost-4-ene-3,17-dione510-64-519-Hydroxy-4-androstene-3,17-dione19-HydroxyandrostenedioneAndrost-4-ene-3,17-dione, 19-hydroxy-NSC-74233A546CQ058419-HAEDJ117.011BCHEBI:27576DTXSID80199007C05290

이름 더 보기

19-hydroxy-4-AndrostenedioneNSC 7423NSC 74233Dienogest Impurity 1Hydroxy-4-androsten-3Dienogest Impurity 16

RefChem:437595DTXCID70121498208-116-519-Hydroxyandrostendione4-Androsten-19-ol-3,17-dione(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione4-Androstene-3,17-dione-19-ol19-Hydroxyandrost-4-enedione

데이터베이스 식별자

CAS: 510-64-5、61342-08-3
PubChem CID: 252379
ChEMBL: CHEMBL4517318
ChEBI: CHEBI:27576
UNII: A546CQ0584
EC Number: 208-116-5
Nikkaji: J117.011B

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 22
형식 전하: 0
복잡도: 563

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점: 168 · 168-169 °C(lit.)
끓는 점: 485.4 · 485.4±45.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 14.9 · 14.90±0.10(Predicted)
색상: 황백색에서 연한 노란색
BRN: 2567249 · 2567249
InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
SMILES: C1(=O)C=C2[C@](CO)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2
NIST: 19 · 19-Hydroxyandrost-4-ene-3,17-dione(510-64-5)

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H351 (15.2%): Suspected of causing cancer [Warning Carcinogenicity]；H360 (15.2%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (84.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H362 (15.2%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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.

유해성 정보

Hazard Classes and CategoriesCarc. 2 (15.2%)；Repr. 1A (15.2%)；Repr. 2 (84.8%)；Lact. (15.2%)

안전 데이터

wgk: 3
HS 번호: 29372900
risk_code: 36/37/38-63
hazard_code: Xi,Xn
safety_code: 22-24/25-36/37/39-27-26-36/37

화학 및 산업

약리 정보

Tissue LocationsPlacenta；Testis

Cellular LocationsExtracellular；Membrane

Metabolite Pathways17-Beta Hydroxysteroid Dehydrogenase III Deficiency；Androgen and Estrogen Metabolism；Androstenedione Metabolism；Aromatase deficiency