2-(2-bromophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120521
• Molecular Formular: C13H9BrN2O
• Molecular Mass: 289.12736
• Monoisotopic Mass: 287.98982492
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(Br)cccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccccc1Br
• InChI: InChI=1S/C13H9BrN2O/c14-10-4-2-1-3-9(10)13-16-11-7-8(15)5-6-12(11)17-13/h1-7H,15H2
• InChIKey: QUKTZXBKSASZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(2-bromophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(2-bromophenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214874
• PubChem CID: 721066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2837627
• LogD (pH = 7.4): 3.2844536
• Log P: 3.2844622
• Molar Refractivity: 80.1479 cm^3
• Polarizability: 27.91173 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true