methyl 3-oxo-3-[6-(trifluoromethyl)pyridin-3-yl]propanoate

• ChemBase ID: 10077
• Molecular Formular: C10H8F3NO3
• Molecular Mass: 247.1706296
• Monoisotopic Mass: 247.04562778
• SMILES: c1c(ncc(c1)C(=O)CC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)CC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO3/c1-17-9(16)4-7(15)6-2-3-8(14-5-6)10(11,12)13/h2-3,5H,4H2,1H3
• InChIKey: YXRIRKKHNGRGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[6-(trifluoromethyl)pyridin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-oxo-3-[6-(trifluoromethyl)pyridin-3-yl]propanoate
• Synonyms: Methyl 6-(trifluoromethyl)nicotinoylacetate 97%; Methyl 6-(trifluoromethyl)nicotinoylacetate

Database IDs

• CAS Number: 386704-15-0
• MDL Number: MFCD01862654
• PubChem SID: 160973384
• PubChem CID: 2775648

CALCULATED PROPERTIES

• Acid pKa: 7.4175844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6098267
• LogD (pH = 7.4): 1.3229883
• Log P: 1.6150422
• Molar Refractivity: 51.0188 cm^3
• Polarizability: 19.043606 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false