기본 정보
- CAS
52378-40-2- 표준 SMILES
CSC(=NCCSCc1nc[nH]c1C)NC#N- InChIKey
WSUNDBVVUCLXTG-UHFFFAOYSA-N- 분자식
- C10H15N5S2
- 평균 분자량
- 269.4 g/mol
- 단동위원소 질량
- 269.07688748
이름 및 식별자
- 우선 이름
- 1-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothiourea
- IUPAC
- methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate
- 현지명
- N-시아노-N-[2-(5-메틸이미다졸-4-메틸티오)에틸]-S-메틸이소티오우레아
- 영어명
- N-Cyano-N-[2-(5-methylimidazole-4-methylthio)ethyl]-S-methyl isothiourea
- 분자식
- C10H15N5S2
- 분자량
- 269.39
이름 및 동의어
52378-40-2EINECS 257-889-51-Cyano-2-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)isothioureaDTXSID50200396EC 257-889-51-cyano-2-methyl-3-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]isothioureaRefChem:431529DTXCID50122887257-889-5Cimetidine EP Impurity Amethyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioateN-Cyano-N'-[2-[(4-methyl-5-imidazolyl)methylthio]ethyl]-S-methylisothiourea
이름 더 보기
N-시아노-N-[2-(5-메틸이미다졸-4-메틸티오)에틸]-S-메틸이소티오우레아Cimetidine EP IMP ACimetidine impurity ACimetidine Impurity A(EP)3-Cyano-2-methyl-1-[2-[[(5-methyl-1Cimetidine Hydrochloride Impurity ACimetidine Hydrochloride EP Impurity ACimetidine Impurity 1（Cimetidine EP Impurity A）N-Cyano-N-[2-(5-methylimidazole-4-methylthio)ethyl]-S-methyl...
N-Cyano-N'-2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl-S-methylisothiourea(E)-methyl N'-cyano-N-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)carbamimidothioatemethyl N'-cyano-N-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)carbamimidothioateMethyl N-cyano-N'-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]carbamimidothioate3-Cyano-2-methyl-1-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]sulphanyl]ethyl]isothioureaN-cyano-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]-S-methyl isothioureaN-cyano-N'-[2-((4-methyl-5-imidazolyl)methylthio)ethyl]-S-methylisothioureaN-cyano-N'-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]-S-methylisothiourea
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 127 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 298
물리화학적 성질
- 녹는점
- 148 · 148-150℃
- 끓는 점
- 501.5 · 501.5±60.0 °C(Predicted)
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.11 · 14.11±0.10(Predicted)
- 색상
- 노란색
- 안정성
- 감광성
- 주요 응용
- 제약
- InChI
- 1S/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
- InChIKey
- WSUNDBVVUCLXTG-UHFFFAOYSA-N
- SMILES
- S(CCN=C(SC)NC#N)Cc1[nH]cnc1C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302+H312+H332 (66.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 28-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19845
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도N-Cyano-N’-[2-[(4-methyl-5-imidazolyl)methylthio]ethyl]-S-methylisothiourea (Cimetidine EP Impurity A) is a Cimetidine (C441650) related impurity. Cimetidine (C441650), a competitive histamine H2-receptor antagonist which inhibits gastric acid secretion and reduces pepsin output. Also used in the preparation of histamine H2 receptor antagonists.
공급사78 곳
天津始加生物医药科技有限公司15022261580 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉卓元易创科技有限公司13476791851 13476791851 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
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