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

• ChemBase ID: 254430
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1(c(=O)n(CC(=O)O)ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)5-2-1-3-12(7(5)15)4-6(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: ZVHPCXBCBRHSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [2-oxo-3-(trifluoromethyl)pyridin-1-yl]acetic acid
• Synonyms: [2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD09802176
• PubChem SID: 164310340
• PubChem CID: 17535105

CALCULATED PROPERTIES

• Acid pKa: 3.4764466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5358081
• LogD (pH = 7.4): -2.9037879
• Log P: 0.47849885
• Molar Refractivity: 44.3162 cm^3
• Polarizability: 15.740854 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%