ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 293016
• Molecular Formular: C15H13F2NO3
• Molecular Mass: 293.2654264
• Monoisotopic Mass: 293.08634972
• SMILES: CCOC(=O)c1cccn(Cc2cc(F)c(F)cc2)c1=O
• Canonical SMILES: CCOC(=O)c1cccn(c1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H13F2NO3/c1-2-21-15(20)11-4-3-7-18(14(11)19)9-10-5-6-12(16)13(17)8-10/h3-8H,2,9H2,1H3
• InChIKey: TVOXKYPIKZCEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
• Synonyms: Ethyl 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 1001412-63-0
• PubChem SID: 180678547
• PubChem CID: 59362342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5736933
• LogD (pH = 7.4): 2.5736933
• Log P: 2.5736933
• Molar Refractivity: 73.5794 cm^3
• Polarizability: 27.113033 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%