5-(benzyloxy)-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid

• ChemBase ID: 117339
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1(cc(=O)c(cn1C)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)c(cn1C)OCc1ccccc1
• InChI: InChI=1S/C14H13NO4/c1-15-8-13(12(16)7-11(15)14(17)18)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: IZAWNXNVJUOJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-1-methyl-4-oxopyridine-2-carboxylic acid
• Synonyms: 5-(benzyloxy)-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16653127
• PubChem SID: 162102474
• PubChem CID: 15462295

CALCULATED PROPERTIES

• Acid pKa: 3.1660745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4341936
• LogD (pH = 7.4): -1.5763193
• Log P: 1.8749022
• Molar Refractivity: 71.5476 cm^3
• Polarizability: 26.284342 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.984

Product Information

• Purity: 95+%