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

• ChemBase ID: 30779
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-18-9-4-2-3-8(7-9)11-6-5-10(13(16)17)12(15)14-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: JKEWKUVRLNDQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10478952
• PubChem SID: 160994086
• PubChem CID: 24219855

CALCULATED PROPERTIES

• Acid pKa: 3.5786476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1716129
• LogD (pH = 7.4): -2.6061747
• Log P: 0.7443383
• Molar Refractivity: 66.2659 cm^3
• Polarizability: 24.50631 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.994

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%