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

• ChemBase ID: 235047
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#CCc1nc(OC)ccc1
• Canonical SMILES: N#CCc1cccc(n1)OC
• InChI: InChI=1S/C8H8N2O/c1-11-8-4-2-3-7(10-8)5-6-9/h2-4H,5H2,1H3
• InChIKey: XNYIRHWBNGDYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09923742
• PubChem SID: 164290957
• PubChem CID: 45489864

CALCULATED PROPERTIES

• Acid pKa: 12.386159
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2737713
• LogD (pH = 7.4): 1.273901
• Log P: 1.2739072
• Molar Refractivity: 40.5927 cm^3
• Polarizability: 15.477017 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%