4-(6-oxo-1,6-dihydropyridine-3-amido)benzoic acid

• ChemBase ID: 257665
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c1(C(=O)Nc2ccc(C(=O)O)cc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O4/c16-11-6-3-9(7-14-11)12(17)15-10-4-1-8(2-5-10)13(18)19/h1-7H,(H,14,16)(H,15,17)(H,18,19)
• InChIKey: LMAFYRNHUNGTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-oxo-1,6-dihydropyridine-3-amido)benzoic acid
• IUPAC Traditional name: 4-(6-oxo-1H-pyridine-3-amido)benzoic acid
• Synonyms: 4-{[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD09944782
• PubChem SID: 164313575
• PubChem CID: 3605118

CALCULATED PROPERTIES

• Acid pKa: 4.153606
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81888944
• LogD (pH = 7.4): -2.5207605
• Log P: 0.5438006
• Molar Refractivity: 69.578 cm^3
• Polarizability: 24.9623 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%