2-methoxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 43327
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(c(nc(cc1C)C)OC)C#N
• Canonical SMILES: COc1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C9H10N2O/c1-6-4-7(2)11-9(12-3)8(6)5-10/h4H,1-3H3
• InChIKey: WEJLKGQPSKTCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 3-Cyano-4,6-dimethyl-2-methoxypyridine; 4,6-Dimethyl-2-methoxynicotinonitrile; 2-methoxy-4,6-dimethylpyridine-3-carbonitrile; 2-Methoxy-4,6-dimethylnicotinonitrile

Database IDs

• CAS Number: 65515-39-1
• MDL Number: MFCD00124716
• PubChem SID: 162048090
• PubChem CID: 595276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6932275
• LogD (pH = 7.4): 1.6932472
• Log P: 1.6932474
• Molar Refractivity: 46.0321 cm^3
• Polarizability: 17.315193 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Partition Coefficient: 1.285
• Hydrophobicity(logP): 2.175

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%