6-amino-2,5-dimethylpyridine-3-carbonitrile

• ChemBase ID: 799140
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1c(c(nc(c1C)N)C)C#N
• Canonical SMILES: N#Cc1cc(C)c(nc1C)N
• InChI: InChI=1S/C8H9N3/c1-5-3-7(4-9)6(2)11-8(5)10/h3H,1-2H3,(H2,10,11)
• InChIKey: IEJOAGKHXVKODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,5-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-2,5-dimethylpyridine-3-carbonitrile
• Synonyms: 6-amino-2,5-dimethylnicotinonitrile

Database IDs

• CAS Number: 221135-69-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9959982
• LogD (pH = 7.4): 1.0216553
• Log P: 1.0219927
• Molar Refractivity: 44.2693 cm^3
• Polarizability: 15.92966 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%