[2-(4-bromophenyl)-1,3-oxazol-4-yl]methanamine

• ChemBase ID: 810936
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: NCc1nc(oc1)c1ccc(cc1)Br
• Canonical SMILES: NCc1coc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrN2O/c11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10/h1-4,6H,5,12H2
• InChIKey: NLPRVNFOBHGKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenyl)-1,3-oxazol-4-yl]methanamine
• IUPAC Traditional name: [2-(4-bromophenyl)-1,3-oxazol-4-yl]methanamine
• Synonyms: C-[2-(4-BROMO-PHENYL)-OXAZOL-4-YL]-METHYLAMINE

Database IDs

• CAS Number: 724412-56-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5503748
• LogD (pH = 7.4): 1.1371354
• Log P: 1.9159003
• Molar Refractivity: 67.443 cm^3
• Polarizability: 22.705763 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%