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

• ChemBase ID: 11245
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1(C(=O)NCCC(=O)O)cc(cnc1)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cncc(c1)O
• InChI: InChI=1S/C9H10N2O4/c12-7-3-6(4-10-5-7)9(15)11-2-1-8(13)14/h3-5,12H,1-2H2,(H,11,15)(H,13,14)
• InChIKey: FHPYYJWFQPMLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 325970-26-1
• MDL Number: MFCD01085176
• PubChem SID: 160974552
• PubChem CID: 770225

CALCULATED PROPERTIES

• Acid pKa: 2.8060164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7562625
• LogD (pH = 7.4): -4.2248917
• Log P: -1.7033244
• Molar Refractivity: 50.6411 cm^3
• Polarizability: 19.062965 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false