1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 39596
• Molecular Formular: C13H9F2NO3
• Molecular Mass: 265.2122664
• Monoisotopic Mass: 265.05504959
• SMILES: c1(cn(c(=O)cc1)Cc1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H9F2NO3/c14-10-3-1-8(5-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
• InChIKey: OQDASTILPYZJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid; 1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 242797-29-1
• MDL Number: MFCD01316311
• PubChem SID: 161002903
• PubChem CID: 2764857

CALCULATED PROPERTIES

• Acid pKa: 3.1554193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6335876
• LogD (pH = 7.4): -1.7674915
• Log P: 1.6854688
• Molar Refractivity: 63.9866 cm^3
• Polarizability: 23.247322 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%