기본 정보
- CAS
73785-40-7- 표준 SMILES
Cc1[nH]cnc1CSCCN=C(NC#N)N(C)N=O- InChIKey
LFTUYYPQNCJQGN-UHFFFAOYSA-N- 분자식
- C10H15N7OS
- 평균 분자량
- 281.34 g/mol
- 단동위원소 질량
- 281.1058793
개요
possible metabolite of cimetidine
이름 및 식별자
- 우선 이름
- N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
- IUPAC
- 3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine
- 현지명
- 니트로소시메티딘
- 영어명
- nitrosocimetidine
- 분자식
- C10H15N7OS
- 분자량
- 281.34
이름 및 동의어
N-NitrosocimetidineNitrosocimetidine73785-40-75CXR4RUT8VDTXSID7021025Guanidine, N'-cyano-N-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-N-nitroso-N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidineN'-Cyano-N-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-N-nitrosoguanidineRefChem:821240DTXCID7010253-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidineNitrocimetidine
이름 더 보기
니트로소시메티딘N1-Nitroso Cimetidine3-Cyano-1-methyl-2-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-1-nitrosoguanidine(Z)-2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-1-nitrosoguanidine
N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)-N-nitrosoguanidineCCRIS 1952Nitrosocimetidine, N-N-Nitroso Cimetidine 12-cyano-1-methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1-nitrosoguanidineGuanidine, 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-1-nitroso-Guanidine, N'-cyano-N-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-N-nitroso-N''-Cyano-N-methyl-N'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-N-nitrosoguanidine
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 135 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 366
물리화학적 성질
- 녹는점
- 23 · 23-28 °C
- 끓는 점
- 493.9 · 493.9±55.0 °C(Predicted)
- 밀도
- 1.3207 · 1.3207 (rough estimate)
- 굴절률
- 1.74 · 1.7400 (estimate)
- 산도 계수 (pKa)
- 14.11 · 14.11±0.10(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- 독성
- mma-sat 1 mg/plate TOLED5 12,281,82
화학 및 산업
공급사12 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
湖北摩科生物科技有限公司18274848843 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
湖北摩科生物科技有限公司17320513646 · [email protected]
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