1-benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 40618
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(cn(c(=O)cc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)Cc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-12-7-6-11(13(16)17)9-14(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
• InChIKey: LDTBMEOGSQFGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-Benzyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 4332-79-0
• MDL Number: MFCD00101801
• PubChem SID: 162045381
• PubChem CID: 2764224

CALCULATED PROPERTIES

• Acid pKa: 3.711572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38756192
• LogD (pH = 7.4): -1.9007093
• Log P: 1.400065
• Molar Refractivity: 63.5538 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: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%