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

• ChemBase ID: 235523
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#CCc1cnc(cc1)OC
• Canonical SMILES: N#CCc1ccc(nc1)OC
• InChI: InChI=1S/C8H8N2O/c1-11-8-3-2-7(4-5-9)6-10-8/h2-3,6H,4H2,1H3
• InChIKey: RGHZXZCNIZIVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09923786
• PubChem SID: 164291433
• PubChem CID: 45079846

CALCULATED PROPERTIES

• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.89026
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8874828
• LogD (pH = 7.4): 0.8880482
• Log P: 0.8880568
• Molar Refractivity: 40.9647 cm^3
• Polarizability: 15.476204 Å^3

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%