3-amino-5-methylpyridine-2-carbonitrile

• ChemBase ID: 90501
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: Nc1cc(cnc1C#N)C
• Canonical SMILES: N#Cc1ncc(cc1N)C
• InChI: InChI=1S/C7H7N3/c1-5-2-6(9)7(3-8)10-4-5/h2,4H,9H2,1H3
• InChIKey: KTVNTMJPGTZBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methylpyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-methylpyridine-2-carbonitrile
• Synonyms: 3-Amino-5-methylpicolinonitrile; 3-Amino-2-cyano-5-methylpyridine; 3-Amino-5-methylpyridine-2-carbonitrile; 3-AMINO-2-CYANO-5-METHYLPYRIDINE

Database IDs

• CAS Number: 1001635-30-8
• PubChem SID: 162077299
• PubChem CID: 53395375

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6819257
• LogD (pH = 7.4): 0.6820142
• Log P: 0.68201536
• Molar Refractivity: 38.9923 cm^3
• Polarizability: 14.172114 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%