6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 16724
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c2ccc(cc2)OC)[nH]c(=O)c(cc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-18-9-4-2-8(3-5-9)11-7-6-10(13(16)17)12(15)14-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: FQXDUENLSLFAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-(4-Methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 6-(4-Methoxy-phenyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid

Database IDs

• CAS Number: 147269-07-6
• MDL Number: MFCD18161054; MFCD02926405
• PubChem SID: 160980031
• PubChem CID: 2768366

CALCULATED PROPERTIES

• Acid pKa: 3.6016421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.149437
• LogD (pH = 7.4): -2.5982633
• Log P: 0.7443383
• Molar Refractivity: 66.2659 cm^3
• Polarizability: 24.505564 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.957

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%