2-[(5-hydroxypyridin-3-yl)formamido]butanedioic acid

• ChemBase ID: 181931
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: C(=O)(c1cc(cnc1)O)NC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)NC(=O)c1cncc(c1)O
• InChI: InChI=1S/C10H10N2O6/c13-6-1-5(3-11-4-6)9(16)12-7(10(17)18)2-8(14)15/h1,3-4,7,13H,2H2,(H,12,16)(H,14,15)(H,17,18)
• InChIKey: XPFQUMLTXVUNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxypyridin-3-yl)formamido]butanedioic acid
• IUPAC Traditional name: 2-[(5-hydroxypyridin-3-yl)formamido]butanedioic acid

Database IDs

• PubChem SID: 164237841
• PubChem CID: 3136478

CALCULATED PROPERTIES

• Acid pKa: 2.351657
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.3531303
• LogD (pH = 7.4): -7.3083315
• Log P: -2.1051238
• Molar Refractivity: 56.471 cm^3
• Polarizability: 21.586618 Å^3
• Polar Surface Area: 136.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds