5-bromo-2-(pyridin-3-yl)-1,3-benzoxazole

• ChemBase ID: 306550
• Molecular Formular: C12H7BrN2O
• Molecular Mass: 275.10078
• Monoisotopic Mass: 273.97417485
• SMILES: c1(nc2c(o1)ccc(c2)Br)c1cnccc1
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)c1cccnc1
• InChI: InChI=1S/C12H7BrN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h1-7H
• InChIKey: XXVXIUHYSJGBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyridin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-(pyridin-3-yl)-1,3-benzoxazole
• Synonyms: 5-bromo-2-pyridin-3-yl-1,3-benzoxazole

Database IDs

• CAS Number: 938458-81-2
• MDL Number: MFCD09055182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.889649
• LogD (pH = 7.4): 2.8956387
• Log P: 2.895716
• Molar Refractivity: 73.2906 cm^3
• Polarizability: 25.897877 Å^3
• Polar Surface Area: 38.92 Å^2