2-(dimethylamino)pyridine-4-carbonitrile

• ChemBase ID: 256447
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(nccc(C#N)c1)N(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N(C)C
• InChI: InChI=1S/C8H9N3/c1-11(2)8-5-7(6-9)3-4-10-8/h3-5H,1-2H3
• InChIKey: MYTZNZISOYDPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(dimethylamino)pyridine-4-carbonitrile
• Synonyms: 2-(dimethylamino)isonicotinonitrile

Database IDs

• CAS Number: 80882-52-6
• MDL Number: MFCD09937878
• PubChem SID: 164312357
• PubChem CID: 13145257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3139446
• LogD (pH = 7.4): 1.3141681
• Log P: 1.314171
• Molar Refractivity: 44.3648 cm^3
• Polarizability: 16.080803 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%; 98%