[3-(2-bromophenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 810915
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: NCc1onc(c1)c1c(cccc1)Br
• Canonical SMILES: NCc1onc(c1)c1ccccc1Br
• InChI: InChI=1S/C10H9BrN2O/c11-9-4-2-1-3-8(9)10-5-7(6-12)14-13-10/h1-5H,6,12H2
• InChIKey: BWHBJKPBDGQYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-bromophenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2-bromophenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: C-[3-(2-BROMO-PHENYL)-ISOXAZOL-5-YL]-METHYLAMINE

Database IDs

• CAS Number: 543713-38-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.026516426
• LogD (pH = 7.4): 1.6976341
• Log P: 2.185389
• Molar Refractivity: 58.2379 cm^3
• Polarizability: 23.348206 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%