2-(6-methylpyridin-3-yl)acetonitrile

• ChemBase ID: 258597
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#CCc1cnc(cc1)C
• Canonical SMILES: N#CCc1ccc(nc1)C
• InChI: InChI=1S/C8H8N2/c1-7-2-3-8(4-5-9)6-10-7/h2-3,6H,4H2,1H3
• InChIKey: ZTPNSVPRINUIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09923952
• PubChem SID: 164314507
• PubChem CID: 11457715

CALCULATED PROPERTIES

• Acid pKa: 13.151724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28868875
• LogD (pH = 7.4): 0.5771867
• Log P: 0.5826407
• Molar Refractivity: 38.7795 cm^3
• Polarizability: 14.71387 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%