2-amino-4-methylpyridine-3-carbonitrile

• ChemBase ID: 78030
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: Nc1c(c(ccn1)C)C#N
• Canonical SMILES: N#Cc1c(C)ccnc1N
• InChI: InChI=1S/C7H7N3/c1-5-2-3-10-7(9)6(5)4-8/h2-3H,1H3,(H2,9,10)
• InChIKey: CHFXOUQUTBGLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-methylpyridine-3-carbonitrile
• Synonyms: 2-Amino-4-methylpyridine-3-carbonitrile; 2-Amino-3-cyano-4-methylpyridine; 2-Amino-4-methylnicotinonitrile; 2-amino-4-methylpyridine-3-carbonitrile

Database IDs

• CAS Number: 71493-76-0
• MDL Number: MFCD09030794
• PubChem SID: 162042865
• PubChem CID: 10396887

CALCULATED PROPERTIES

• Acid pKa: 19.812292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86939913
• LogD (pH = 7.4): 0.8903484
• Log P: 0.89062256
• Molar Refractivity: 39.6778 cm^3
• Polarizability: 14.166106 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.676

Safety Information

• Storage Warning: Harmfu/Irritant/Store under Argon

Product Information

• Purity: 95%