3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one

HCID 13092503

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 85175-59-3
표준 SMILES: COc1cc2c(cc1OC)CC(=O)N(CCCCl)C=C2
InChIKey: ODEZTTCXWTUAJT-UHFFFAOYSA-N
분자식: C15H18ClNO3
평균 분자량: 295.76 g/mol
단동위원소 질량: 295.09752112

개요

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이름 및 식별자

우선 이름: 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one
IUPAC: 3-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
영어명: (Z)-3-(3-chloropropyl)-7,8-diethyl-1H-benzo[d] azepin-2 (3H)-one
분자식: C15H18ClNO3
분자량: 295.76

이름 및 동의어

3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-oneRefChem:49195285175-59-33-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one3-(3-Chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2(3H)-oneIvabradine Impurity 28MFCD099554043-(3-chloropropyl)-7,8-dimethoxy-1H-benzo[d]azepin-2(3H)-one3-(3-chloropropyl)-7,8-dimethoxy-1,3-dihydro-2H-benzo[d]azepin-2-one1-(7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-on-3-yl)-3-chloro-propane1-[7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-on-3-yl]-3-chloro-propaneODEZTTCXWTUAJT-UHFFFAOYSA-N

이름 더 보기

7,8-Dimethoxy-3-(3-chloropropyl)-1,3-dihydro-2H-3-benzazepin-2-one-2-oneIvabradin-1Ivabradine Impurity cIvabradine Impurity fIvabradine Impurity 64Ivabradine intermediate2(Z)-3-(3-chloropropyl)-7

2H-3-Benzazepin-2-one, 3-(3-chloropropyl)-1,3-dihydro-7,8-dimethoxy-SCHEMBL2450139SCHEMBL30285155DTXSID80517924ARD193815AKOS015907757AC-1910DS-13679

데이터베이스 식별자

CAS: 85175-59-3
PubChem CID: 13092503
DTXSID: DTXSID80517924

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 38.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 361

물리화학적 성질

녹는점: 100 · 100-102 °C(Solv: ethanol (64-17-5))
끓는 점: 484.1 · 484.1±45.0 °C(Predicted)
밀도: 1.191 · 1.191±0.06 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): -1.23 · -1.23±0.20(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
InChIKey: ODEZTTCXWTUAJT-UHFFFAOYSA-N
SMILES: N1(CCCCl)C=CC2=CC(OC)=C(OC)C=C2CC1=O

안전 및 규제

안전 데이터

HS 번호: 29339900

화학 및 산업

응용 분야 · 2건

개요(Z)-3-(3-chloropropyl)-7,8-diethyl-1H-benzo[d] azepin-2 (3H)-one is the side chain of ivabradine hydrochloride. Ivabradine and its medicinal salts, especially its hydrochloride, have very important pharmacological and therapeutic properties, especially, in slowing down the heart rate. Relating compounds can be used to treat or prevent various clinical myocardial ischemia conditions, such as angina pectoris, myocardial infarction and related rhythm disorders, various pathologies involving rhythm disorders, especially supraventricular rhythm disorders.

용도(Z)-3-(3-chloropropyl)-7,8-diethyl-1H-benzo[d] azepin-2 (3H)-one is an organic compound which can be used as pharmaceutical intermediates.