기본 정보
- CAS
823817-56-7- 표준 SMILES
NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F- InChIKey
MFFMDFFZMYYVKS-UHFFFAOYSA-N- 분자식
- C16H15F6N5O
- 평균 분자량
- 407.31 g/mol
이름 및 식별자
- 우선 이름
- 3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
- IUPAC
- 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
- 현지명
- rac-시타글립틴
- 영어명
- rac-Sitagliptin
- 분자식
- C16H15F6N5O
- 분자량
- 407.31
이름 및 동의어
3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-oneRefChem:1067280DTXCID80205354DTXSID00870361rac-Sitagliptin823817-56-7(Rac)-Sitagliptin3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one7-[1-Oxo-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine790712-60-6(?)-Sitagliptin-d4 (hydrochloride)
이름 더 보기
rac-시타글립틴rac-Sitagliptin-d47-[3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazineSitagliptin chiral isomer3-a]pyrazin-7(8H)-yl]-4-(2rac-SitagliptinSee: S4910005-trifluorophenyl)-1-butanone3-Amino-1-[3-(trifluoromethyl)-57-[3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-α]pyrazine
Rac SitagliptinSitagliptin impurity EUS8785477, SitagliptinSCHEMBL174489Discontinued, see S491045orb3143342X9M873A9NGCHEMBL3185489
데이터베이스 식별자
- CAS
823817-56-7- PubChem CID
- 11306691
- ChEMBL
CHEMBL3185489- UNII
- X9M873A9NG
- Nikkaji
- J3.337.970F
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 77 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 566
실험 및 물리화학적 성질
DrugsPharmaceuticals
물리화학적 성질
- 끓는 점
- 529.9 · 529.9±60.0 °C(Predicted)
- 밀도
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- DMSO, 에틸아세테이트, 메탄올에 용해됨
- 산도 계수 (pKa)
- 7.2 · 7.20±0.10(Predicted)
- 물리적 상태
- 기름
- 색상
- 노란색에서 밝은 갈색까지
화학적 성질
Light Brown Syrup
화학 및 산업
응용 분야
용도A trizolopyrazine dipeptidyl peptidase IV inhibitor. It has recently been approved for the therapy of type II diabetes.
공급사49 곳
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