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

• ChemBase ID: 11244
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(C(=O)NCC(=O)O)cc(cnc1)O
• Canonical SMILES: OC(=O)CNC(=O)c1cncc(c1)O
• InChI: InChI=1S/C8H8N2O4/c11-6-1-5(2-9-3-6)8(14)10-4-7(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
• InChIKey: CVOJDRRKJPJPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxypyridin-3-yl)formamido]acetic acid
• IUPAC Traditional name: [(5-hydroxypyridin-3-yl)formamido]acetic acid
• Synonyms: [(5-Hydroxy-pyridine-3-carbonyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD01532505
• PubChem SID: 160974551
• PubChem CID: 770223

CALCULATED PROPERTIES

• Acid pKa: 2.2600644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2712333
• LogD (pH = 7.4): -4.531986
• Log P: -2.0374517
• Molar Refractivity: 45.9417 cm^3
• Polarizability: 17.25142 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false