1,2-oxazol-4-ol

• ChemBase ID: 243174
• Molecular Formular: C3H3NO2
• Molecular Mass: 85.06142
• Monoisotopic Mass: 85.01637834
• SMILES: n1occ(c1)O
• Canonical SMILES: Oc1conc1
• InChI: InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1-2,5H
• InChIKey: ABFBKQBATYREHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-4-ol
• IUPAC Traditional name: 1,2-oxazol-4-ol
• Synonyms: 1,2-oxazol-4-ol

Database IDs

• MDL Number: MFCD18909313
• PubChem SID: 164299084
• PubChem CID: 13117012

CALCULATED PROPERTIES

• Acid pKa: 5.4204817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27931085
• LogD (pH = 7.4): -1.1353388
• Log P: 0.034225892
• Molar Refractivity: 19.4809 cm^3
• Polarizability: 7.042122 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.381

Product Information

• Purity: 95%