2-amino-6-methylpyridine-3-carbonitrile

• ChemBase ID: 160298
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1c(nc(c(c1)C#N)N)C
• Canonical SMILES: Cc1ccc(c(n1)N)C#N
• InChI: InChI=1S/C7H7N3/c1-5-2-3-6(4-8)7(9)10-5/h2-3H,1H3,(H2,9,10)
• InChIKey: ABIRGXQDAZTINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-methylpyridine-3-carbonitrile
• Synonyms: 2-Amino-6-methyl-3-pyridinecarbonitrile; 2-Amino-6-methylnicotinonitrile; 2-amino-6-methylpyridine-3-carbonitrile; 2-Amino-3-cyano-6-methylpyridine

Database IDs

• CAS Number: 84647-20-1
• MDL Number: MFCD08062952
• PubChem SID: 162254433
• PubChem CID: 13027111

CALCULATED PROPERTIES

• Acid pKa: 19.859943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49698842
• LogD (pH = 7.4): 0.5084235
• Log P: 0.5085713
• Molar Refractivity: 39.2281 cm^3
• Polarizability: 14.166879 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A616850

2-Amino-6-methylnicotinonitrile is an intermediate used in the synthesis of pyridopyrimidines and naphthyridines as anti-viral agents.

REFERENCES

• Shuman, R., et al.: J. Med. Chem., 38, 4446 (1995)
• Das, S., et al.: J. Virology., 72, 5638 (1995)
• Yi, M., et al.: Virology, 304, 197 (1995)