6-(dimethylamino)pyridine-3-carbonitrile

• ChemBase ID: 43886
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1c(cnc(c1)N(C)C)C#N
• Canonical SMILES: N#Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C8H9N3/c1-11(2)8-4-3-7(5-9)6-10-8/h3-4,6H,1-2H3
• InChIKey: YIZXYFJKSCABES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(dimethylamino)pyridine-3-carbonitrile
• Synonyms: 6-(Dimethylamino)pyridine-3-carbonitrile; 6-(Dimethylamino)nicotinonitrile; 6-(dimethylamino)pyridine-3-carbonitrile

Database IDs

• CAS Number: 154924-17-1
• MDL Number: MFCD08272099
• PubChem SID: 162048649
• PubChem CID: 18526171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3136258
• LogD (pH = 7.4): 1.314164
• Log P: 1.314171
• Molar Refractivity: 44.3648 cm^3
• Polarizability: 16.080847 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 66 - 68 °C; 66-68°C
• Hydrophobicity(logP): 0.831

Safety Information

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

Product Information

• Purity: >95%; 95%; 98%