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

• ChemBase ID: 248140
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: n1c(c(cc(c1)Br)CC#N)O
• Canonical SMILES: Oc1ncc(cc1CC#N)Br
• InChI: InChI=1S/C7H5BrN2O/c8-6-3-5(1-2-9)7(11)10-4-6/h3-4H,1H2,(H,10,11)
• InChIKey: TXQSIWVKNWZPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16608813
• PubChem SID: 164304050
• PubChem CID: 68722586

CALCULATED PROPERTIES

• Acid pKa: 10.420207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.510907
• LogD (pH = 7.4): 1.5105053
• Log P: 1.5109154
• Molar Refractivity: 44.1052 cm^3
• Polarizability: 16.531622 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%