2-[6-(dimethylamino)pyridin-3-yl]acetonitrile

• ChemBase ID: 806509
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: C(C#N)c1cnc(cc1)N(C)C
• Canonical SMILES: N#CCc1ccc(nc1)N(C)C
• InChI: InChI=1S/C9H11N3/c1-12(2)9-4-3-8(5-6-10)7-11-9/h3-4,7H,5H2,1-2H3
• InChIKey: IQFYBOHTMVGWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(dimethylamino)pyridin-3-yl]acetonitrile
• IUPAC Traditional name: 2-[6-(dimethylamino)pyridin-3-yl]acetonitrile
• Synonyms: 2-(6-(DIMETHYLAMINO)PYRIDIN-3-YL)ACETONITRILE

Database IDs

• CAS Number: 1026876-69-6

CALCULATED PROPERTIES

• Acid pKa: 13.459054
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44451928
• LogD (pH = 7.4): 1.1284453
• Log P: 1.1537719
• Molar Refractivity: 48.9301 cm^3
• Polarizability: 17.770521 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%