2-(5-bromo-2-methoxypyridin-3-yl)acetonitrile

• ChemBase ID: 246270
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: n1c(c(cc(c1)Br)CC#N)OC
• Canonical SMILES: COc1ncc(cc1CC#N)Br
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-6(2-3-10)4-7(9)5-11-8/h4-5H,2H2,1H3
• InChIKey: VSLFDQTTYUKQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxypyridin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromo-2-methoxypyridin-3-yl)acetonitrile
• Synonyms: 2-(5-bromo-2-methoxypyridin-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD16608821
• PubChem SID: 164302180
• PubChem CID: 71757933

CALCULATED PROPERTIES

• Acid pKa: 11.872738
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6567985
• LogD (pH = 7.4): 1.6567947
• Log P: 1.6568094
• Molar Refractivity: 48.5875 cm^3
• Polarizability: 18.393196 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%