2-(methylamino)pyridine-3-carbonitrile

• ChemBase ID: 43880
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1ccnc(c1C#N)NC
• Canonical SMILES: CNc1ncccc1C#N
• InChI: InChI=1S/C7H7N3/c1-9-7-6(5-8)3-2-4-10-7/h2-4H,1H3,(H,9,10)
• InChIKey: AGZQPTBBDDQFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(methylamino)pyridine-3-carbonitrile
• Synonyms: 2-(methylamino)pyridine-3-carbonitrile; 2-(Methylamino)nicotinonitrile

Database IDs

• CAS Number: 52583-87-6
• MDL Number: MFCD08689752
• PubChem SID: 162048643
• PubChem CID: 12457191

CALCULATED PROPERTIES

• Acid pKa: 19.716057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6773653
• LogD (pH = 7.4): 0.6788858
• Log P: 0.67890525
• Molar Refractivity: 40.13 cm^3
• Polarizability: 14.242487 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C; 87 - 89°C
• Hydrophobicity(logP): 0.853

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%