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

• ChemBase ID: 38233
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: c1(cn(c(=O)cc1)CC(=O)NCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(Cn1cc(ccc1=O)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C15H14N2O4/c18-13(16-8-11-4-2-1-3-5-11)10-17-9-12(15(20)21)6-7-14(17)19/h1-7,9H,8,10H2,(H,16,18)(H,20,21)
• InChIKey: IUERQWHAXWLZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzylcarbamoyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(benzylcarbamoyl)methyl]-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-(Benzylcarbamoyl-methyl)-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028505
• PubChem SID: 161001540
• PubChem CID: 28973886

CALCULATED PROPERTIES

• Acid pKa: 3.3546119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8361282
• LogD (pH = 7.4): -3.1191661
• Log P: 0.2947817
• Molar Refractivity: 76.3573 cm^3
• Polarizability: 28.659813 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false