3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoic acid

• ChemBase ID: 95097
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: n1(CCC(=O)O)cc(C(F)(F)F)ccc1=O
• Canonical SMILES: OC(=O)CCn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c10-9(11,12)6-1-2-7(14)13(5-6)4-3-8(15)16/h1-2,5H,3-4H2,(H,15,16)
• InChIKey: UNNXVYFHRXGORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]propanoic acid
• Synonyms: 3-[1,2-Dihydro-2-oxo-5-(trifluoromethyl)pyrid-1-yl]propionic acid 97%

Database IDs

• CAS Number: 175277-72-2
• MDL Number: MFCD00204217
• PubChem SID: 162081747
• PubChem CID: 2737090

CALCULATED PROPERTIES

• Acid pKa: 4.044743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9032525
• LogD (pH = 7.4): -2.5695243
• Log P: 0.56332237
• Molar Refractivity: 48.9405 cm^3
• Polarizability: 17.504578 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: Irritant