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

• ChemBase ID: 115010
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(=O)[nH]c(cc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-18-11-5-3-2-4-8(11)10-7-6-9(13(16)17)12(15)14-10/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: XPGPOQYIQZJMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16437663
• PubChem SID: 162099888
• PubChem CID: 45496337

CALCULATED PROPERTIES

• Acid pKa: 3.7886827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96879077
• LogD (pH = 7.4): -2.5233681
• Log P: 0.7443383
• Molar Refractivity: 66.2659 cm^3
• Polarizability: 24.507927 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.955

Product Information

• Purity: 95+%