2-methoxy-6-methylpyridine-3-carbonitrile

• ChemBase ID: 114951
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(c(C#N)ccc(n1)C)OC
• Canonical SMILES: COc1nc(C)ccc1C#N
• InChI: InChI=1S/C8H8N2O/c1-6-3-4-7(5-9)8(10-6)11-2/h3-4H,1-2H3
• InChIKey: IDUHMLQSIWHQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-6-methylpyridine-3-carbonitrile
• Synonyms: 2-methoxy-6-methylnicotinonitrile; 2-methoxy-6-methylpyridine-3-carbonitrile

Database IDs

• CAS Number: 72918-03-7
• MDL Number: MFCD12912974
• PubChem SID: 162100256
• PubChem CID: 5323803

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1798241
• LogD (pH = 7.4): 1.179826
• Log P: 1.179826
• Molar Refractivity: 40.9909 cm^3
• Polarizability: 15.553077 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Partition Coefficient: 0.952
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%; 95+%