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

• ChemBase ID: 31852
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: c1c(o[nH]c1=O)N
• Canonical SMILES: Nc1cc(=O)[nH]o1
• InChI: InChI=1S/C3H4N2O2/c4-2-1-3(6)5-7-2/h1H,4H2,(H,5,6)
• InChIKey: SBAQXOKGHJGIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1,2-oxazol-3-one
• IUPAC Traditional name: 5-amino-2H-1,2-oxazol-3-one
• Synonyms: 5-Amino-isoxazol-3-one; 5-amino-2,3-dihydro-1,2-oxazol-3-one

Database IDs

• CAS Number: 822-63-9
• MDL Number: MFCD00047072
• PubChem SID: 160995159
• PubChem CID: 246219

CALCULATED PROPERTIES

• Acid pKa: 5.9661264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97273207
• LogD (pH = 7.4): -1.6978678
• Log P: -0.8604502
• Molar Refractivity: 32.0129 cm^3
• Polarizability: 8.458169 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%