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

• ChemBase ID: 293017
• Molecular Formular: C14H11F2NO3
• Molecular Mass: 279.2388464
• Monoisotopic Mass: 279.07069966
• SMILES: COC(=O)c1cn(Cc2cc(F)c(F)cc2)c(=O)cc1
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H11F2NO3/c1-20-14(19)10-3-5-13(18)17(8-10)7-9-2-4-11(15)12(16)6-9/h2-6,8H,7H2,1H3
• InChIKey: KKUDERXXFMKEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carboxylate
• Synonyms: Methyl 1-(3,4-difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 242797-16-6
• PubChem SID: 180678548
• PubChem CID: 2764844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0646963
• LogD (pH = 7.4): 2.0646963
• Log P: 2.0646963
• Molar Refractivity: 68.7557 cm^3
• Polarizability: 25.29455 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%