Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate

HCID 29942605

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Grundinformationen

CAS: 769195-26-8
Standard-SMILES: COC(=O)CC(=O)Cc1cc(F)c(F)cc1F
InChIKey: XDQLWVSUKUDAEO-UHFFFAOYSA-N
Summenformel: C11H9F3O3
Durchschnittliche Molmasse: 246,18 g/mol
Monoisotopische Masse: 246,05037881

Namen und Bezeichner

Bevorzugter Name: Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
IUPAC: methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
Englischer Name: Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
Summenformel: C11H9F3O3
Molmasse: 246.19

Namen und Synonyme

Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate769195-26-8DTXSID20652348RefChem:355152DTXCID80603098847-775-93-OXO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID METHYL ESTERMFCD09833197Sitagliptin Impurity 12Methyl 2,4,5-trifluoro-b-oxo-benzenebutanoate2,4,5-Trifluoro-beta-oxo-benzenebutanoic acid methyl esterSitagliptin Impurity N9

Weitere Namen anzeigen

RETAG-003Sitagliptin-10Sitagliptin Impurity 55Sitagliptin EP Impurity 17Methyl 3-oxo-4-(2,4,5-trifluorophenyl)Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)buMethyl -30xo4(2,4,5Trifluorophenyl)Butanoate

Methyl 3-oxo-4-(245-trifluorophenyl)butanoateSCHEMBL7252845ZX84X8RW5SCHEMBL30167907XDQLWVSUKUDAEO-UHFFFAOYSA-N3-oxo-4-(2,4,5-trifluorophenylAKOS015855345FM90645

Datenbank-Bezeichner

CAS: 769195-26-8
PubChem CID: 29942605
DTXSID: DTXSID20652348
UNII: 5ZX84X8RW5
EC Number: 847-775-9
Nikkaji: J2.809.328D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 296

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-41 °C
Siedepunkt: 273.3 · 273.3±35.0 °C(Predicted)
Dichte: 1.33 · 1.330±0.06 g/cm3(Predicted)
Brechungsindex: 1.469 · 1.469
Flammpunkt: 115.5 · 115.5±20.8 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 9.95 · 9.95±0.46(Predicted)
Farbe: Pale Yellow to Light Yellow
InChI: InChI=1S/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3
InChIKey: XDQLWVSUKUDAEO-UHFFFAOYSA-N
SMILES: C(C1C=C(F)C(F)=CC=1F)C(=O)CC(=O)OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Sicherheitsdaten

hs_code: 2918300090

Chemie und Industrie

Anwendungen

VerwendenMethyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate is a useful synthetic intermediate in the synthesis of Sitagliptin (S491000); a trizolopyrazine dipeptidyl peptidase (DPP) IV inhibitor for the treatment of type II diabetes.