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

• ChemBase ID: 117338
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)O
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-9-4-7(13-2)6(10)3-5(9)8(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: SYCVGWMCLLOFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01928615
• PubChem SID: 162101976
• PubChem CID: 40572869

CALCULATED PROPERTIES

• Acid pKa: 3.2032006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.123857
• LogD (pH = 7.4): -3.294449
• Log P: 0.15042913
• Molar Refractivity: 46.935 cm^3
• Polarizability: 16.790228 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.196

Product Information

• Purity: 95+%