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

• ChemBase ID: 115656
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: c1(cn(c(=O)cc1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1cc(ccc1=O)C(=O)O
• InChI: InChI=1S/C13H10FNO3/c14-11-4-1-9(2-5-11)7-15-8-10(13(17)18)3-6-12(15)16/h1-6,8H,7H2,(H,17,18)
• InChIKey: SCCIZPNWNADCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(4-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09033894
• PubChem SID: 162100125
• PubChem CID: 16896680

CALCULATED PROPERTIES

• Acid pKa: 3.417353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5282042
• LogD (pH = 7.4): -1.8556969
• Log P: 1.5427669
• Molar Refractivity: 63.7702 cm^3
• Polarizability: 23.46023 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.054

Product Information

• Purity: 93%