3-(3-hydroxy-1,2-oxazol-5-yl)propanoic acid

• ChemBase ID: 17434
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: c1(cc(no1)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(c1)O
• InChI: InChI=1S/C6H7NO4/c8-5-3-4(11-7-5)1-2-6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: KUDOVWCIEXGFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-(3-Hydroxy-isoxazol-5-yl)-propionic acid; 3-(3-hydroxyisoxazol-5-yl)propanoic acid; 3-(3-hydroxy-5-isoxazolyl)propanoic acid

Database IDs

• CAS Number: 75989-19-4
• MDL Number: MFCD07186473
• PubChem SID: 160980741
• PubChem CID: 3161864

CALCULATED PROPERTIES

• Acid pKa: 3.4084494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7278008
• LogD (pH = 7.4): -4.258823
• Log P: 0.47509405
• Molar Refractivity: 35.7345 cm^3
• Polarizability: 13.18078 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false