3-hydroxy-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 24689
• Molecular Formular: C4H3NO4
• Molecular Mass: 129.07092
• Monoisotopic Mass: 129.00620758
• SMILES: c1(cc(no1)O)C(=O)O
• Canonical SMILES: Oc1noc(c1)C(=O)O
• InChI: InChI=1S/C4H3NO4/c6-3-1-2(4(7)8)9-5-3/h1H,(H,5,6)(H,7,8)
• InChIKey: VOCWBIGTEMMVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Hydroxyisoxazole-5-carboxylic acid; 3-hydroxy-5-isoxazolecarboxylic acid; 3-hydroxy-1,2-oxazole-5-carboxylic acid

Database IDs

• CAS Number: 13626-60-3
• MDL Number: MFCD08669892
• PubChem SID: 160987996
• PubChem CID: 12369652

CALCULATED PROPERTIES

• Acid pKa: 2.8947496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4110267
• LogD (pH = 7.4): -4.3250036
• Log P: 0.20626746
• Molar Refractivity: 26.9281 cm^3
• Polarizability: 9.601816 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.525

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%