methyl 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 99550
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: n1(c2ccc(cc2)F)cc(C(=O)OC)ccc1=O
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO3/c1-18-13(17)9-2-7-12(16)15(8-9)11-5-3-10(14)4-6-11/h2-8H,1H3
• InChIKey: MCRSIKGFABUVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
• Synonyms: 1,2-Dihydro-1-(4-fluorophenyl)-5-(methoxycarbonyl)-2-oxopyridine; 1-Fluoro-4-[5-(methoxycarbonyl)-2-oxopyridin-1(2H)-yl]benzene; Methyl 1,6-dihydro-1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate 97%; Methyl 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• CAS Number: 929000-81-7
• MDL Number: MFCD09258783
• PubChem SID: 162085813
• PubChem CID: 26986032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8554796
• LogD (pH = 7.4): 1.8554796
• Log P: 1.8554796
• Molar Refractivity: 63.7043 cm^3
• Polarizability: 23.689283 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%