SB-200473

HCID 9861604CAS 152630-47-2

기본 정보

표준 SMILES: COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1
InChIKey: URXUAYQZIDJXGT-UHFFFAOYSA-N
분자식: C19H23NO3
평균 분자량: 313.4 g/mol
단동위원소 질량: 313.1677936

이름 및 식별자

우선 이름: SB-200473
IUPAC: 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile

이름 및 동의어

152630-47-2QN1VGX3BLLSB-2004734-CYANO-4-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)CYCLOHEXAN-1-ONECYCLOHEXANECARBONITRILE, 1-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-4-OXO-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexan-1-oneRefChem:202946427-450-4EC 427-450-4UNII-QN1VGX3BLL1-(3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL)-4-OXOCYCLOHEXANECARBONITRILECHEMBL352628

이름 더 보기

Cyclohexanecarbonitrile,1-[3-(cyclopentyloxy)-4-methoxyphenyl]-4-oxo-4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexan-1-one4-cyano-4-[3-cyclopentyloxy-4-methoxyphenyl)cyclohexan-1-oneSCHEMBL5495203DTXSID70432031BDBM50472193AKOS015966299NS00001294

데이터베이스 식별자

CAS: 152630-47-2
PubChem CID: 9861604
DTXSID: DTXSID70432031
ChEMBL: CHEMBL352628
UNII: QN1VGX3BLL
EC Number: 427-450-4
Nikkaji: J739.479I

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 59.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 23
형식 전하: 0
복잡도: 464

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)