4-[(5-hydroxypyridin-3-yl)formamido]butanoic acid

• ChemBase ID: 11246
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(C(=O)NCCCC(=O)O)cc(cnc1)O
• Canonical SMILES: OC(=O)CCCNC(=O)c1cncc(c1)O
• InChI: InChI=1S/C10H12N2O4/c13-8-4-7(5-11-6-8)10(16)12-3-1-2-9(14)15/h4-6,13H,1-3H2,(H,12,16)(H,14,15)
• InChIKey: SLNRADBTOAQAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-hydroxypyridin-3-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(5-hydroxypyridin-3-yl)formamido]butanoic acid
• Synonyms: 4-{[(5-Hydroxypyridin-3-yl)-carbonyl]amino}butanoic acid

Database IDs

• MDL Number: MFCD00872790
• PubChem SID: 160974553
• PubChem CID: 1549114

CALCULATED PROPERTIES

• Acid pKa: 2.8423502
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.466253
• LogD (pH = 7.4): -3.9362333
• Log P: -1.3999133
• Molar Refractivity: 55.3961 cm^3
• Polarizability: 20.879267 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false