(5-bromo-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 803346
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: C(N)c1oc2c(n1)cc(cc2)Br
• Canonical SMILES: NCc1nc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C8H7BrN2O/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4,10H2
• InChIKey: QIOQELBEBGKRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5-bromo-1,3-benzoxazol-2-yl)methanamine
• Synonyms: 1-(5-BROMO-1,3-BENZOXAZOL-2-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4816085
• LogD (pH = 7.4): 1.040091
• Log P: 1.287553
• Molar Refractivity: 48.1463 cm^3
• Polarizability: 19.953144 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%