2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120697
• Molecular Formular: C12H8BrN3O
• Molecular Mass: 290.11542
• Monoisotopic Mass: 288.98507389
• SMILES: c1(nc2c(o1)ccc(c2)N)c1cc(Br)cnc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cncc(c1)Br
• InChI: InChI=1S/C12H8BrN3O/c13-8-3-7(5-15-6-8)12-16-10-4-9(14)1-2-11(10)17-12/h1-6H,14H2
• InChIKey: SGYSMLIWRDOTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215050
• PubChem CID: 556243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0661004
• LogD (pH = 7.4): 2.0667813
• Log P: 2.0667899
• Molar Refractivity: 77.991 cm^3
• Polarizability: 27.054483 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true