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

• ChemBase ID: 115663
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: c1(c(=O)n(Cc2c(F)cccc2)ccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C13H10FNO3/c14-11-6-2-1-4-9(11)8-15-7-3-5-10(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: BEQYMJZHRNDELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09033901
• PubChem SID: 162100843
• PubChem CID: 16896687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027486335
• LogD (pH = 7.4): -1.550541
• Log P: 1.6949561
• Molar Refractivity: 63.8453 cm^3
• Polarizability: 23.460089 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8359628

PROPERTIES

Physical Property

• Partition Coefficient: 2.051

Product Information

• Purity: 95+%