2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120500
• Molecular Formular: C13H8BrClN2O
• Molecular Mass: 323.57242
• Monoisotopic Mass: 321.95085257
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(ccc(c1)Br)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cc(Br)ccc1Cl
• InChI: InChI=1S/C13H8BrClN2O/c14-7-1-3-10(15)9(5-7)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
• InChIKey: VHHFGVFUDZMDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214853
• PubChem CID: 659499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8880067
• LogD (pH = 7.4): 3.8885007
• Log P: 3.888507
• Molar Refractivity: 84.9527 cm^3
• Polarizability: 29.843212 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true