1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 289266
• Molecular Formular: C13H9F2NO3
• Molecular Mass: 265.2122664
• Monoisotopic Mass: 265.05504959
• SMILES: O=C(c1cccn(Cc2ccc(F)c(F)c2)c1=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H9F2NO3/c14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19/h1-6H,7H2,(H,18,19)
• InChIKey: CQQJYSYNXKUWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(3,4-Difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 1001413-01-9
• PubChem SID: 180674797
• PubChem CID: 53427969

CALCULATED PROPERTIES

• Acid pKa: 3.5735626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08319348
• LogD (pH = 7.4): -1.5144254
• Log P: 1.837658
• Molar Refractivity: 64.0617 cm^3
• Polarizability: 23.247322 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%