5-[(3-methoxyphenyl)methoxy]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid

• ChemBase ID: 117413
• Molecular Formular: C15H15NO5
• Molecular Mass: 289.2833
• Monoisotopic Mass: 289.09502259
• SMILES: c1(cc(=O)c(cn1C)OCc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)COc1cn(C)c(cc1=O)C(=O)O
• InChI: InChI=1S/C15H15NO5/c1-16-8-14(13(17)7-12(16)15(18)19)21-9-10-4-3-5-11(6-10)20-2/h3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: JCPWSRNXUUJBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)methoxy]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-[(3-methoxyphenyl)methoxy]-1-methyl-4-oxopyridine-2-carboxylic acid
• Synonyms: 5-[(3-methoxybenzyl)oxy]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11986909
• PubChem SID: 162102640
• PubChem CID: 33679491

CALCULATED PROPERTIES

• Acid pKa: 3.030391
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.71756923
• LogD (pH = 7.4): -1.7536405
• Log P: 1.717231
• Molar Refractivity: 78.0108 cm^3
• Polarizability: 28.82649 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.977

Product Information

• Purity: 95+%