CAS 764667-65-4 1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione (HCID 9887588)

기본 정보

CAS: 764667-65-4
표준 SMILES: O=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: QAEDTLFWHIEVPK-UHFFFAOYSA-N
분자식: C16H12F6N4O2
평균 분자량: 406.28 g/mol
단동위원소 질량: 406.08644494

이름 및 식별자

우선 이름: 1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
IUPAC: 1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
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)butan-2-one
분자식: C16H12F6N4O2
분자량: 406.28

이름 및 동의어

1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedioneDTXSID50432418EC 619-997-41-(3-(Trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione1-[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione1-(5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)-1,3-butanedioneRefChem:423213DTXCID20383246619-997-4764667-65-41-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione(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)butan-2-one

이름 더 보기

Sitagliptin KetoneSitagliptin Impurity 41-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl] -4-(2,4,5-trifluorophenyl)-1,3-butanedione

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 68.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 10
회전 가능 결합 수: 4
무거운 원자 수: 28
형식 전하: 0
복잡도: 606

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

녹는점: 82 · 82-84°C
끓는 점: 513.9 · 513.9±60.0 °C(Predicted)
밀도: 1.6 · 1.60±0.1 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 11.44 · 11.44±0.20(Predicted)
색상: 미색부터 페일 베이지까지
주요 응용: 소분자 약용
InChI: 1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
InChIKey: QAEDTLFWHIEVPK-UHFFFAOYSA-N
SMILES: FC(F)(F)c1[n]2c(nn1)CN(CC2)C(=O)CC(=O)Cc3c(cc(c(c3)F)F)F
LogP: 2.424 · 2.424

화학적 성질

안전 및 규제

GHS 분류

GHS ClassificationNot Classified

유해성 정보

Regulatory InformationREACH registered substance: 1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (EC: 619-997-4)

Hazard Classes and CategoriesNot Classified