(1,2-oxazol-4-yl)methanamine

• ChemBase ID: 799302
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: NCc1cnoc1
• Canonical SMILES: NCc1conc1
• InChI: InChI=1S/C4H6N2O/c5-1-4-2-6-7-3-4/h2-3H,1,5H2
• InChIKey: XETGVWXXGWZBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-oxazol-4-yl)methanamine
• IUPAC Traditional name: 1,2-oxazol-4-ylmethanamine
• Synonyms: C-Isoxazol-4-yl-methylamine

Database IDs

• CAS Number: 173850-43-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2293813
• LogD (pH = 7.4): -1.6255503
• Log P: -0.5364404
• Molar Refractivity: 25.9734 cm^3
• Polarizability: 9.697944 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%