4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 54094
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: C1CCCN1c1nc(cc(c1C#N)C)C
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC1)C
• InChI: InChI=1S/C12H15N3/c1-9-7-10(2)14-12(11(9)8-13)15-5-3-4-6-15/h7H,3-6H2,1-2H3
• InChIKey: AZAOVFIBBQKZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 4,6-Dimethyl-2-pyrrolidin-1-ylnicotinonitrile; 3-Cyano-4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine; 4,6-Dimethyl-2-(pyrrolidin-1-yl)nicotinonitrile; 4,6-dimethyl-2-(pyrrolidin-1-yl)pyridine-3-carbonitrile

Database IDs

• CAS Number: 693254-24-9
• MDL Number: MFCD04209734
• PubChem SID: 162058857
• PubChem CID: 892982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3186197
• LogD (pH = 7.4): 2.3641467
• Log P: 2.36476
• Molar Refractivity: 61.5385 cm^3
• Polarizability: 22.56691 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.241

Safety Information

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

Product Information

• Purity: 95%; 95+%