2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 253000
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1(c(=O)[nH]c(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-2-1-3(6(13)14)5(12)11-4/h1-2H,(H,11,12)(H,13,14)
• InChIKey: JPOIZUVDMRHIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
• Synonyms: 2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01862657
• PubChem SID: 164308910
• PubChem CID: 2775116

CALCULATED PROPERTIES

• Acid pKa: 3.4887066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5994394
• LogD (pH = 7.4): -3.0758996
• Log P: 0.40446597
• Molar Refractivity: 40.6402 cm^3
• Polarizability: 13.990086 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%