2-[5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 190449
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1(cn(c(=O)cc1)CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)CC(=O)O
• InChI: InChI=1S/C9H9NO5/c1-15-9(14)6-2-3-7(11)10(4-6)5-8(12)13/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: UKUKVPCRNOXAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246359
• PubChem CID: 905098

CALCULATED PROPERTIES

• Acid pKa: 3.5410633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.419361
• LogD (pH = 7.4): -3.8299081
• Log P: -0.46719748
• Molar Refractivity: 49.7949 cm^3
• Polarizability: 18.767546 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds