2-(6-chloro-3-methoxypyridin-2-yl)acetonitrile

• ChemBase ID: 247093
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: n1c(c(ccc1Cl)OC)CC#N
• Canonical SMILES: COc1ccc(nc1CC#N)Cl
• InChI: InChI=1S/C8H7ClN2O/c1-12-7-2-3-8(9)11-6(7)4-5-10/h2-3H,4H2,1H3
• InChIKey: USWFOQPAIRSGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-3-methoxypyridin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-chloro-3-methoxypyridin-2-yl)acetonitrile
• Synonyms: 2-(6-chloro-3-methoxypyridin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD18415772
• PubChem SID: 164303003
• PubChem CID: 71758145

CALCULATED PROPERTIES

• Acid pKa: 11.7574215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5036706
• LogD (pH = 7.4): 1.5036525
• Log P: 1.5036714
• Molar Refractivity: 46.1453 cm^3
• Polarizability: 17.443342 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%