5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid

• ChemBase ID: 117337
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)O
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-12-6-3-8-4(7(10)11)2-5(6)9/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: ASXFTGFWMQJKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-4-oxo-1H-pyridine-2-carboxylic acid
• Synonyms: 5-Methoxy-4-oxo-1,4-dihydro-pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11007760
• PubChem SID: 162102253
• PubChem CID: 11958938

CALCULATED PROPERTIES

• Acid pKa: 3.0889049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6116145
• LogD (pH = 7.4): -3.6766825
• Log P: -0.23261881
• Molar Refractivity: 41.6403 cm^3
• Polarizability: 14.97705 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.194

Product Information

• Purity: 95+%