2-[(3-hydroxypyridin-2-yl)formamido]acetic acid

• ChemBase ID: 242112
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(C(=O)NCC(=O)O)ncccc1O
• Canonical SMILES: OC(=O)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
• InChIKey: IZQMRNMMPSNPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00941661
• PubChem SID: 164298022
• PubChem CID: 9837038

CALCULATED PROPERTIES

• Acid pKa: 2.942613
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5381835
• LogD (pH = 7.4): -3.6755104
• Log P: -0.17937788
• Molar Refractivity: 45.5697 cm^3
• Polarizability: 17.257315 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%