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

HCID 11110671
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

CAS
87447-47-0
표준 SMILES
COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(C)=O)cc1
InChIKey
WKLRIRQZTCFCSE-SJORKVTESA-N
분자식
C18H17NO4S
평균 분자량
343.4 g/mol
단동위원소 질량
343.0878292

이름 및 식별자

우선 이름
(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
IUPAC
[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
영어명
Diltiazem EP Impurity B
분자식
C18H17NO4S
분자량
343.4

이름 및 동의어

(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneDTXSID00455591RefChem:398679DTXCID30406410623-431-187447-47-0Diltiazem EP Impurity BDes[5-(2-dimethylamino)ethyl] Diltiazem(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetateA825VH5J6V[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
이름 더 보기
DiltiazeM IMpurity BDiltiazem Acetoxy LactumAcetoxy Lactam DiltiazemDiltiazem Hydrochloride Impurity B(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2Diltiazem Hydrochloride EP Impurity B(2S-cis)-3-(acetyloxy)-2,3-dihydro-2-*(4-methoxyp(2S-CIS)-3-(ACETYLOXY)-2,3-DIHYDRO-2-(4- METHOXYPHE
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-Diltiazem Hydrochloride Imp. B (EP); Diltiazem Imp. B (EP); (2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate; Diltiazem Hydrochloride Impurity B; Diltiazem Impurity B(2S,3S)-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneUNII-A825VH5J6VSCHEMBL7343478WKLRIRQZTCFCSE-SJORKVTESA-NMFCD00153902

데이터베이스 식별자

CAS
87447-47-0
PubChem CID
11110671
DTXSID
DTXSID00455591
UNII
A825VH5J6V
EC Number
623-431-1
Nikkaji
J380.185C

물성

구조 계산 물성

XLogP
2.8
극성 표면적
89.9 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
4
무거운 원자 수
24

물리화학적 성질

녹는점
147 · 147-150C
끓는 점
535.9 · 535.9±50.0 °C(Predicted)
밀도
1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
12.99 · 12.99±0.60(Predicted)

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 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 CategoriesSkin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

안전 데이터

wgk
3
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36

화학 및 산업

상·하류 제품 정보

공급사50 곳

上海策嵘生物科技有限公司[email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Guangzhou Tosun Pharmaceutical Limited+86-18124244216 +86-18124244216 · [email protected]

관련 반응

1건
반응 기록 만들기

화합물 노트

불러오는 중…