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

• ChemBase ID: 115659
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: c1(c(=O)n(ccc1)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C13H10FNO3/c14-10-5-3-9(4-6-10)8-15-7-1-2-11(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: KFUPGHOUJJNVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(4-Fluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• CAS Number: 66158-41-6
• MDL Number: MFCD09033897
• PubChem SID: 162101354
• PubChem CID: 16896683

CALCULATED PROPERTIES

• Acid pKa: 3.8354962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027036104
• LogD (pH = 7.4): -1.5507647
• Log P: 1.6949561
• Molar Refractivity: 63.8453 cm^3
• Polarizability: 23.460232 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.053

Product Information

• Purity: 92%