4-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 245891
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: N1(c2cc(C#N)ncc2)CCN(CC1)C
• Canonical SMILES: N#Cc1nccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C11H14N4/c1-14-4-6-15(7-5-14)11-2-3-13-10(8-11)9-12/h2-3,8H,4-7H2,1H3
• InChIKey: HNDKCLNVONMIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile
• Synonyms: 4-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD17242182
• PubChem SID: 164301801
• PubChem CID: 53263030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0790566
• LogD (pH = 7.4): 0.5840433
• Log P: 0.9526833
• Molar Refractivity: 59.7294 cm^3
• Polarizability: 22.40574 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%