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

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Grundinformationen

CAS: 764667-65-4
Standard-SMILES: O=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: QAEDTLFWHIEVPK-UHFFFAOYSA-N
Summenformel: C16H12F6N4O2
Durchschnittliche Molmasse: 406,28 g/mol
Monoisotopische Masse: 406,08644494

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: (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
Summenformel: C16H12F6N4O2
Molmasse: 406.28

Namen und Synonyme

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

Weitere Namen anzeigen

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-butanedione4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-oneSitagliptin-11Sitagliptin Impurity 53-4-(2,4,5-trifluorophenyl)

Sitagliptin Ketoamide ImpuritySitagliptin Impurity 13rac-Sitagliptin 3-KetoneSitagliptin keto amide1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dioneMFCD11111443CZZ5UJ9MJ64-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-ONE

Datenbank-Bezeichner

CAS: 764667-65-4
PubChem CID: 9887588
DTXSID: DTXSID50432418
UNII: CZZ5UJ9MJ6
EC Number: 619-997-4
Nikkaji: J2.103.143G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 68,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 10
Frei drehbare Bindungen: 4
Schwere Atome: 28
Formalladung: 0
Komplexität: 606

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-84°C
Siedepunkt: 513.9 · 513.9±60.0 °C(Predicted)
Dichte: 1.6 · 1.60±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 11.44 · 11.44±0.20(Predicted)
Farbe: Off-White to Pale Beige
Major Application: pharmaceutical small molecule
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
CAS Datenbank: 764667 · 764667-65-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS ClassificationNot Classified

Gefahrenhinweise

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