(3-bromo-1,2-oxazol-5-yl)methanamine

• ChemBase ID: 813073
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: o1nc(cc1CN)Br
• Canonical SMILES: NCc1cc(no1)Br
• InChI: InChI=1S/C4H5BrN2O/c5-4-1-3(2-6)8-7-4/h1H,2,6H2
• InChIKey: LCFSQWLCIUITOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-1,2-oxazol-5-yl)methanamine
• IUPAC Traditional name: (3-bromo-1,2-oxazol-5-yl)methanamine
• Synonyms: 3-BROMO-5-AMINOMETHYLISOXAZOLE

Database IDs

• CAS Number: 2763-93-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7636096
• LogD (pH = 7.4): -0.101303235
• Log P: 0.3578354
• Molar Refractivity: 34.3159 cm^3
• Polarizability: 12.792646 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%