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

• ChemBase ID: 1872
• Molecular Formular: C4H3NO4
• Molecular Mass: 129.07092
• Monoisotopic Mass: 129.00620758
• SMILES: OC(=O)c1conc1O
• Canonical SMILES: OC(=O)c1conc1O
• InChI: InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
• InChIKey: JLPHBZYAQYOJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: C4H3NO4
• Synonyms: 3-Hydroxyisoxazole-4-Carboxylic Acid

Database IDs

• PubChem SID: 160965327; 46508407
• PubChem CID: 448651

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8191946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9877618
• LogD (pH = 7.4): -3.8771267
• Log P: 0.9362663
• Molar Refractivity: 27.0506 cm^3
• Polarizability: 9.598808 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.6
• LOG S: -0.47
• Solubility (Water): 4.39e+01 g/l

DETAILS

DrugBank - DB02111

Drug information: experimental