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기본 정보
- CAS
767340-03-4- 표준 SMILES
N/C(=C\C(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F- InChIKey
RLSFDUAUKXKPCZ-UITAMQMPSA-N- 분자식
- C16H13F6N5O
- 평균 분자량
- 405.3 g/mol
- 단동위원소 질량
- 405.10242936
이름 및 식별자
- 우선 이름
- Sitagliptin enamine
- IUPAC
- (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
- 영어명
- (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine
- 분자식
- C16H13F6N5O
- 분자량
- 405.3
이름 및 동의어
767340-03-4Sitagliptin Enamine impuritySitagliptin enamineDC8PXU74K8(2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one(2Z)-3-AMINO-1-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)-2-BUTEN-1-ONE2-BUTEN-1-ONE, 3-AMINO-1-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)-, (2Z)-2-Buten-1-one, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (2Z)-RefChem:886371616-378-0(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine
이름 더 보기
7(8H)-Sitagliptin-12Sitagliptin Impurity 9Sitagliptin Enamine Imp3-a]pyrazine-7(8H)-yl]-1-(2(Z)-3-amino-1-(3-(trifluoromethyl)5-trifluorophenyl)but-2-en-2-amine(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5(2Z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]
(2Z)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUT-2-EN-2-AMINEC16H13F6N5OMFCD12031551(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one(Z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifl(2Z)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one(2Z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine
데이터베이스 식별자
- CAS
767340-03-4- PubChem CID
- 29986152
- DTXSID
DTXSID301103416- UNII
- DC8PXU74K8
- EC Number
- 616-378-0
- Nikkaji
- J2.231.706G、J2.740.610F
물성
구조 계산 물성보충 중
- XLogP
- 1.7
- 극성 표면적
- 77 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 617
물리화학적 성질
- 녹는점
- 178 · 178-180°C
- 끓는 점
- 555.1 · 555.1±60.0 °C(Predicted)
- 밀도
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.11 · 4.11±0.70(Predicted)
- 색상
- 하얀색
- 주요 응용
- 소분자 약용
- InChIKey
- RLSFDUAUKXKPCZ-UITAMQMPSA-N
- SMILES
- FC(F)(F)c1[n]2c(nn1)CN(CC2)C(=O)\C=C(/N)\Cc3c(cc(c(c3)F)F)F
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS ClassificationNot Classified
유해성 정보
Regulatory InformationStatus: Active Update: 08-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7311
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Sitagliptin intermediate. A dipeptidyl peptidase-4 inhibitor and an anti-hypertensive agent for the treatment of diabetes and hypertension.
상·하류 제품 정보
상류 원료
공급사100 곳
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