CAS 38603-72-4 2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethylamine dihydrochloride (HCID 3015999)

기본 정보

CAS: 38603-72-4
표준 SMILES: Cc1[nH]cnc1CSCCN.Cl.Cl
InChIKey: VFWUYASTZCOUKN-UHFFFAOYSA-N
분자식: C7H15Cl2N3S
평균 분자량: 244.191 g/mol
단동위원소 질량: 243.03637384

이름 및 식별자

우선 이름: 2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethylamine dihydrochloride
IUPAC: 2-{[(5-Methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethan-1-amine--hydrogen chloride (1/2)
현지명: 2-[[(5-메틸-1H-이미다졸-4-일)메틸]티오]에틸아민이염산염
영어명: 2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethylamine dihydrochloride
분자식: C7H15Cl2N3S
분자량: 244.1851

이름 및 동의어

2-[[(5-메틸-1H-이미다졸-4-일)메틸]티오]에틸아민이염산염Cimetidine impurity JCimetidine Impurity J(EP)Cimetidine EP Impurity J HClCimetidine EP Impurity J DiHClCimetidine EP impurity J dihydrochlorideCimetidine Impurity 10（Cimetidine EP Impurity J）(2-([(4-METHYL-1H-IMIDAZOL-5-YL)METHYL]THIO)ETHYL)AMINE 2HCL4-[(2-Aminoethyl)thiomethyl]-5-methylimidazole Dihydrochloride5-[[(2-Aminoethyl)thio]methyl]-4-methylimidazole Dihydrochloride2-[[(4-Methyl-5-imidazolyl)methyl]thio]ethanamine Dihydrochloride

데이터베이스 식별자

CAS: 38603-72-4
PubChem CID: 3015999
DTXSID: DTXSID20191924
EC Number: 254-033-2

물성

구조 계산 물성

극성 표면적: 80 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 110

물리화학적 성질

녹는점: 190 · 190-193 °C
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 연한 노란색
안정성: 흡습성
주요 응용: 소분자 약용
InChI: 1S/C7H13N3S.2ClH/c1-6-7(10-5-9-6)4-11-3-2-8;;/h5H,2-4,8H2,1H3,(H,9,10);2*1H
InChIKey: VFWUYASTZCOUKN-UHFFFAOYSA-N
SMILES: S(CCN)Cc1[nH]cnc1C.Cl.Cl

화학적 성질

White Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.