2,3-dihydro-1,2-oxazol-3-one

• ChemBase ID: 171996
• Molecular Formular: C3H3NO2
• Molecular Mass: 85.06142
• Monoisotopic Mass: 85.01637834
• SMILES: c1cc(=O)[nH]o1
• Canonical SMILES: O=c1cco[nH]1
• InChI: InChI=1S/C3H3NO2/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
• InChIKey: FUOSTELFLYZQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,2-oxazol-3-one
• IUPAC Traditional name: 2H-1,2-oxazol-3-one
• Synonyms: 3-Isoxazolol; 3-Hydroxyisoxazole; 3(2H)-Isoxazolone

Database IDs

• CAS Number: 5777-20-8
• PubChem SID: 164227906
• PubChem CID: 9964065

CALCULATED PROPERTIES

• Acid pKa: 6.99706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37128836
• LogD (pH = 7.4): -0.7968457
• Log P: -0.35925084
• Molar Refractivity: 19.0769 cm^3
• Polarizability: 7.2853003 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I918120

3(2H)-Isoxazolone is a 3-hydroxyisoxazole with fungicidal activity. 3(2H)-Isoxazolone is an impurity of Cycloserine (C988800).

REFERENCES

• Takahi, Y.: San. Kenk. Nen., 25, 8 (1973)