4,6-dibromo-2-(2-chlorophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120574
• Molecular Formular: C13H7Br2ClN2O
• Molecular Mass: 402.46848
• Monoisotopic Mass: 399.86136453
• SMILES: n1c(oc2c1c(c(c(c2)Br)N)Br)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1oc2c(n1)c(Br)c(c(c2)Br)N
• InChI: InChI=1S/C13H7Br2ClN2O/c14-7-5-9-12(10(15)11(7)17)18-13(19-9)6-3-1-2-4-8(6)16/h1-5H,17H2
• InChIKey: RBBCQIQFEPLZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromo-2-(2-chlorophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 4,6-dibromo-2-(2-chlorophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 4,6-dibromo-2-(2-chlorophenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214927
• PubChem CID: 2771929

CALCULATED PROPERTIES

• Acid pKa: 17.397938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6572456
• LogD (pH = 7.4): 4.6572595
• Log P: 4.6572595
• Molar Refractivity: 92.5755 cm^3
• Polarizability: 32.793068 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true