Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride

HCID 18412337

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 211914-50-0
표준 SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1.Cl
InChIKey: FHWBKCGBULSVFO-UHFFFAOYSA-N
분자식: C27H30ClN7O3
평균 분자량: 536 g/mol
단동위원소 질량: 535.2098655

이름 및 식별자

우선 이름: Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochloride
IUPAC: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
영어명: N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride
분자식: C27H29N7O3.ClH
분자량: 536.03

이름 및 동의어

Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate hydrochlorideEthyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo(d)imidazole-5-carboxamido)propanoate hydrochlorideRefChem:594623801-940-1211914-50-0Dabigatran Ethyl Ester HydrochlorideDabigatran (ethyl ester hydrochloride)Dabigatran Ethyl Ester Hydrochloride SaltDBB8W334ANUNII-DBB8W334ANethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochlorideDabigatran Impurity 66

이름 더 보기

DGB-3Impurity XDabigatran Impurity 6Dabigatran etexilate-3Dabigatran Impurity 20Dabigatran Impurity 1 HClDabigatran Impurity O HClDabigatran Impurity 73 HClDabigatran Impurity 23 HClDabigatran etexilate impurity1520

b-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl esterbeta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, hydrochloride (1:1)beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, monohydrochlorideFHWBKCGBULSVFO-UHFFFAOYSA-Nbeta-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, hydrochloride (1:1)beta-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monohydrochloridess-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester, monohydrochloride (9CI); Dabigatran Ethyl Ester MonohydrochloridMFCD09833628

데이터베이스 식별자

CAS: 211914-50-0
PubChem CID: 18412337
DTXSID: DTXSID00593523
UNII: DBB8W334AN
EC Number: 801-940-1

물성

구조 계산 물성

극성 표면적: 139 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 7
회전 가능 결합 수: 11
무거운 원자 수: 38
형식 전하: 0
복잡도: 788

물리화학적 성질

저장 조건: -20 °C · Store at -20°C
용해도: 아세토니트릴 (약간 용해됨), DMSO (약간 용해됨), 메탄올 (약간 용해됨), 물 (약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 연한 노란색
안정성: 흡습성
InChIKey: FHWBKCGBULSVFO-UHFFFAOYSA-N
SMILES: CN1C(=NC2C=C(C(=O)N(C3N=CC=CC=3)CCC(=O)OCC)C=CC1=2)CNC1C=CC(C(N)=N)=CC=1.Cl

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H315 (80%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.