6-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 245042
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: N1(c2nc(C#N)ccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C11H14N4/c1-14-5-7-15(8-6-14)11-4-2-3-10(9-12)13-11/h2-4H,5-8H2,1H3
• InChIKey: PYIMJPGDPNIVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile
• Synonyms: 6-(4-methylpiperazin-1-yl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD11100136
• PubChem SID: 164300952
• PubChem CID: 51063995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40830055
• LogD (pH = 7.4): 1.2135634
• Log P: 1.5471408
• Molar Refractivity: 60.0429 cm^3
• Polarizability: 22.410126 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%