Dabigatran

HCID 216210

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 211914-51-1
표준 SMILES: Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
분자식: C25H25N7O3
평균 분자량: 471.5 g/mol
단동위원소 질량: 471.20188768

이름 및 식별자

우선 이름: Dabigatran
IUPAC: 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
영어명: Dabigatran
분자식: C25H25N7O3
분자량: 471.51

이름 및 동의어

Dabigatran211914-51-1BIBR-953Pradaxa (dabigatran)BIBR 953 ZWI0VM4M70GCBIBR-953-ZW3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acidCHEBI:70752DTXSID50175419N-((2-((p-Amidinoanilino)methyl)-1-methyl-5-benzimidazolyl)carbonyl)-N-2-pyridyl-beta-alaninebeta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-

이름 더 보기

Dabigatran Etexilate MesilateBIB-953CS-1864BIBR 953BIBR 953ZWDabiga groupDabigatran APIDabigatran baseDabigatran (Acid)

3-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoic acid3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoic acid3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acidBETA-ALANINE, N-[[2-[[[4-(AMINOIMINOMETHYL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-RefChem:54923Etexilate Mesylate, DabigatranMesylate, Dabigatran EtexilateDTXCID4097910

데이터베이스 식별자

CAS: 211914-51-1
PubChem CID: 216210
DTXSID: DTXSID50175419
ChEMBL: CHEMBL48361
ChEBI: CHEBI:70752
UNII: I0VM4M70GC
EC Number: 859-177-5
Nikkaji: J3.014.665D

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 150 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 35
형식 전하: 0
복잡도: 757

물리화학적 성질

녹는점: 268 · 268-272°C
끓는 점: 797.1 · 797.1±70.0 °C(Predicted)
밀도: 1.38 · 1.38±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 산성수용성에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.17 · 4.17±0.10(Predicted)
색상: 흰색에서 갈색으로
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
SMILES: C(O)(=O)CCN(C(C1=CC=C2N(C)C(CNC3=CC=C(C(N)=N)C=C3)=NC2=C1)=O)C1=NC=CC=C1

화학적 성질

Tan Solid

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 211914-51-1(Hazardous Substances Data)

화학 및 산업

응용 분야

용도BIBR 953 (Dabigatran, Pradaxa) is potent nonpeptide thrombin inhibitor with an IC50 of 9.3 nM

공급사100 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

Shochem(Shanghai) Co.,Ltd86-21-50800795 · [email protected]

成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

추가 설명 · 1건

정의ChEBI: An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-b ta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism.

화합물 노트

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