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

• ChemBase ID: 170603
• Molecular Formular: C4H3NO4
• Molecular Mass: 129.07092
• Monoisotopic Mass: 129.00620758
• SMILES: c1(c(noc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1nocc1O
• InChI: InChI=1S/C4H3NO4/c6-2-1-9-5-3(2)4(7)8/h1,6H,(H,7,8)
• InChIKey: CGLGFQXJBUOAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-Hydroxyisoxazolecarboxylic Acid; 1-(4-Hydroxyisoxazole)-carboxylic Acid

Database IDs

• CAS Number: 178316-77-3
• PubChem SID: 164226513
• PubChem CID: 24860320

CALCULATED PROPERTIES

• Acid pKa: 3.5882535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2227805
• LogD (pH = 7.4): -3.3982341
• Log P: 0.7276591
• Molar Refractivity: 26.3651 cm^3
• Polarizability: 9.604034 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran
• Apperance: Off-white Solid