1-benzyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 41597
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(c(=O)n(ccc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-12-11(13(16)17)7-4-8-14(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
• InChIKey: JMUXBAQFXTYJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-Benzyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid; 1-benzyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 89960-36-1
• MDL Number: MFCD00139999
• PubChem SID: 162046360
• PubChem CID: 2764021

CALCULATED PROPERTIES

• Acid pKa: 4.1297154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16683906
• LogD (pH = 7.4): -1.5277706
• Log P: 1.5522542
• Molar Refractivity: 63.6289 cm^3
• Polarizability: 23.733143 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 133 - 134 °C; 133.5-134.5°C
• Hydrophobicity(logP): 1.741

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%