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

• ChemBase ID: 12951
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: c1(cncc(c1)C(=O)NC(C(=O)O)CO)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1cncc(c1)O
• InChI: InChI=1S/C9H10N2O5/c12-4-7(9(15)16)11-8(14)5-1-6(13)3-10-2-5/h1-3,7,12-13H,4H2,(H,11,14)(H,15,16)
• InChIKey: NKUUBZSAYZZZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28854-76-4
• MDL Number: MFCD02221583
• PubChem SID: 160976258
• PubChem CID: 2893375

CALCULATED PROPERTIES

• Acid pKa: 2.321876
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.7838328
• LogD (pH = 7.4): -5.0174856
• Log P: -2.4981623
• Molar Refractivity: 51.9793 cm^3
• Polarizability: 19.763765 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds