1,2-oxazol-5-amine

• ChemBase ID: 54197
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: c1(ccno1)N
• Canonical SMILES: Nc1ccno1
• InChI: InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2
• InChIKey: IAXWZYXUKABJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-5-amine
• IUPAC Traditional name: 5-isoxazoleamine
• Synonyms: Isoxazol-5-ylamine; Isoxazol-5-amine

Database IDs

• CAS Number: 14678-05-8
• MDL Number: MFCD00128192
• PubChem SID: 162058960
• PubChem CID: 84591

CALCULATED PROPERTIES

• Acid pKa: 15.919029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40192875
• LogD (pH = 7.4): -0.4018448
• Log P: -0.40184373
• Molar Refractivity: 21.4537 cm^3
• Polarizability: 7.517012 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%