3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-

HCID 2733673

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 42399-49-5
표준 SMILES: COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1
InChIKey: LHBHZALHFIQJGJ-CABCVRRESA-N
분자식: C16H15NO3S
평균 분자량: 301.4 g/mol
단동위원소 질량: 301.07726434

이름 및 식별자

우선 이름: 3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-
IUPAC: (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
영어명: (2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
분자식: C16H15NO3S
분자량: 301.36

이름 및 동의어

42399-49-5(2S,3s)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5h)-oneDTXSID60577446RN4N3305MEINECS 255-799-0EC 255-799-0(2S-cis)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-DTXCID7031533DILTIAZEM HYDROCHLORIDE IMPURITY E [EP IMPURITY]DILTIAZEM HYDROCHLORIDE IMPURITY E (EP IMPURITY)

이름 더 보기

HYDROXY LACTAM(2S,3S)-DHMB96.0%(LC&DiltiazeM IMpurity EDiltiazem lmpurity E(2S) -cis-hydroxy lactamCIS(+) HYDROXY DILTIAZEM2-(S)-Hydroxy lactam DiltiazemDiltiazem Hydrochloride Impurity E(2S,3S)-3-Hydroxy-2-(4-methoxypheny

RefChem:502319Diltiazem EP Impurity E(2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one(2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneMFCD01321316Des[3-Acetyl-5-(2-dimethylamino)ethyl] DiltiazemUNII-6RN4N3305M(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

데이터베이스 식별자

CAS: 42399-49-5
PubChem CID: 2733673
DTXSID: DTXSID6057744
ChEMBL: CHEMBL1872519
UNII: 6RN4N3305M
EC Number: 255-799-0
Nikkaji: J309.911C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 83.9 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 371

실험 및 물리화학적 성질

Solubility6.2 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 203 · 203-206 °C(lit.)
끓는 점: 545.4 · 545.4±50.0 °C(Predicted)
밀도: 1.2458 · 1.2458 (rough estimate)
굴절률: 114 ° · 114 ° (C=0.5, MeOH)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
산도 계수 (pKa): 12.37 · 12.37±0.40(Predicted)
물리적 상태: 고체
색상: 회백색
InChI: InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKey: LHBHZALHFIQJGJ-CABCVRRESA-N
SMILES: S1C2=CC=CC=C2NC(=O)[C@H](O)[C@@H]1C1=CC=C(OC)C=C1

화학적 성질

white to slightly beige powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 16.7% (9 of 54) of reports.

Warning

H315 (81.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.