5-amino-3-methylpyridine-2-carbonitrile

• ChemBase ID: 807339
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1c(c(cc(c1)N)C)C#N
• Canonical SMILES: N#Cc1ncc(cc1C)N
• InChI: InChI=1S/C7H7N3/c1-5-2-6(9)4-10-7(5)3-8/h2,4H,9H2,1H3
• InChIKey: MXGVUDGLKVQZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 5-amino-3-methylpyridine-2-carbonitrile
• Synonyms: 5-AMINO-3-METHYLPYRIDINE-2-CARBONITRILE

Database IDs

• CAS Number: 252056-70-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6819172
• LogD (pH = 7.4): 0.6820141
• Log P: 0.68201536
• Molar Refractivity: 38.9923 cm^3
• Polarizability: 14.171372 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%