2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 225143
• Molecular Formular: C15H15NO5
• Molecular Mass: 289.2833
• Monoisotopic Mass: 289.09502259
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)O
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H15NO5/c17-9-12-6-13(18)14(7-16(12)8-15(19)20)21-10-11-4-2-1-3-5-11/h1-7,17H,8-10H2,(H,19,20)
• InChIKey: CHYUNGIMDCGLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [5-(benzyloxy)-2-(hydroxymethyl)-4-oxopyridin-1-yl]acetic acid

Database IDs

• PubChem SID: 164281053
• PubChem CID: 56723708

CALCULATED PROPERTIES

• Acid pKa: 3.8526227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7709728
• LogD (pH = 7.4): -2.357004
• Log P: 0.8804218
• Molar Refractivity: 77.6897 cm^3
• Polarizability: 28.773119 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds