5-(4-bromophenyl)-1,3-oxazol-2-amine

• ChemBase ID: 806693
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: Nc1oc(cn1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cnc(o1)N
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H2,11,12)
• InChIKey: IOHKMNVCWGUVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,3-oxazol-2-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-1,3-oxazol-2-amine
• Synonyms: 5-(4-BROMO-PHENYL)-OXAZOL-2-YLAMINE

Database IDs

• CAS Number: 6826-26-2

CALCULATED PROPERTIES

• Acid pKa: 14.584902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1056688
• LogD (pH = 7.4): 2.1064305
• Log P: 2.1064403
• Molar Refractivity: 53.5776 cm^3
• Polarizability: 21.15208 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%