5-amino-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 114731
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(c(c(C#N)cnc1C)C)N
• Canonical SMILES: N#Cc1cnc(c(c1C)N)C
• InChI: InChI=1S/C8H9N3/c1-5-7(3-9)4-11-6(2)8(5)10/h4H,10H2,1-2H3
• InChIKey: XQKOOEDXDWXHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-amino-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-Amino-4,6-dimethyl-nicotinonitrile

Database IDs

• CAS Number: 40548-90-1
• MDL Number: MFCD09754005
• PubChem SID: 162099755
• PubChem CID: 247442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4231884
• LogD (pH = 7.4): 0.42748016
• Log P: 0.42753518
• Molar Refractivity: 43.9558 cm^3
• Polarizability: 15.929654 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.212

Product Information

• Purity: 95+%