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

• ChemBase ID: 225262
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)O
• Canonical SMILES: COc1cn(CC(=O)O)c(cc1=O)CO
• InChI: InChI=1S/C9H11NO5/c1-15-8-3-10(4-9(13)14)6(5-11)2-7(8)12/h2-3,11H,4-5H2,1H3,(H,13,14)
• InChIKey: PVDFJQYSHKJAMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281172
• PubChem CID: 56723801

CALCULATED PROPERTIES

• Acid pKa: 3.8752291
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.47364
• LogD (pH = 7.4): -4.0702686
• Log P: -0.8440513
• Molar Refractivity: 53.0771 cm^3
• Polarizability: 19.299162 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds