데스메틸라니티딘

Desmethylranitidine

HCID 163116

기본 정보

CAS: 66357-25-3
표준 SMILES: CNCc1ccc(CSCCNC(=C[N+](=O)[O-])NC)o1
InChIKey: WZLBVRXZNDXPPW-UHFFFAOYSA-N
분자식: C12H20N4O3S
평균 분자량: 300.38 g/mol
단동위원소 질량: 300.1256115

개요

Desmethylranitidine is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is an organic sulfide, a member of furans, a C-nitro compound and a secondary amino compound.

이름 및 식별자

우선 이름: Desmethylranitidine
IUPAC: 1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
현지명: 데스메틸라니티딘
영어명: Desmethyl Ranitidine
분자식: C12H20N4O3S
분자량: 300.38

이름 및 동의어

Desmethylranitidine5-Desmethylranitidine66357-25-3L0OF19OW3LCHEBI:132051DTXSID6013157031,1-Ethenediamine, N-methyl-N'-(2-(((5-((methylamino)methyl)-2-furanyl)methyl)thio)ethyl)-2-nitro-RefChem:132254DTXCID8017455961-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamineUNII-L0OF19OW3LN-Methyl-N'-[2-[[[5-[(methylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine; N-Methyl-N'-[2-[[[5-[(methylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine; Desmethylranitidine

이름 더 보기

데스메틸라니티딘Desmethyl RanitidineRanitidine N-DesmethylRanitidine Demethylation ImpurityN-Methyl-N'-[2-[[[5-[(methylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro-1,1-ethenediamine1,1-Ethenediamine, N-methyl-N'-[2-[[[5-[(methylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitro-

SCHEMBL11362625WZLBVRXZNDXPPW-UHFFFAOYSA-NNS00134725Q27282555N(1)-methyl-N'(1)-{2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-nitroethene-1,1-diamineN-[2-[[[5-(methylamino )methyl-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamineN-[2-[[[5-(methylamino)methyl-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamineN~1~-Methyl-N'~1~-{2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-nitroethene-1,1-diamine

데이터베이스 식별자

CAS: 66357-25-3
PubChem CID: 163116
DTXSID: DTXSID601315703
ChEBI: CHEBI:132051
UNII: L0OF19OW3L

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 120 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 20
형식 전하: 0
복잡도: 322

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Ranitidine

Collision Cross Section178.76 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 88 · 88-94°C
끓는 점: 449 · 449.0±45.0 °C(Predicted)
밀도: 1.199 · 1.199±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 8.9 · 8.90±0.10(Predicted)
색상: 연한 황갈색에서 노란색까지

화학적 성질

Yellow Solid

화학 및 산업

공급사13 곳

上海策嵘生物科技有限公司[email protected]

南京望知星医药科技有限公司18569809817 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]

Clearsynth Labs Limited+91-22-26355700 · [email protected]

화합물 노트

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