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

• ChemBase ID: 257315
• Molecular Formular: C13H8BrFN2O
• Molecular Mass: 307.1178232
• Monoisotopic Mass: 305.98040311
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(ccc(c1)F)Br
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cc(F)ccc1Br
• InChI: InChI=1S/C13H8BrFN2O/c14-10-3-1-7(15)5-9(10)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
• InChIKey: YSPVGBUPECVFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(2-bromo-5-fluorophenyl)-1,3-benzoxazol-5-amine

Database IDs

• CAS Number: 1016507-27-9
• MDL Number: MFCD09929466
• PubChem SID: 164313225
• PubChem CID: 24691226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4266698
• LogD (pH = 7.4): 3.427158
• Log P: 3.4271643
• Molar Refractivity: 80.3643 cm^3
• Polarizability: 27.653414 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.685

Product Information

• Purity: 95%