6-(4-ethylpiperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 268633
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: N1(c2ncc(C#N)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C12H16N4/c1-2-15-5-7-16(8-6-15)12-4-3-11(9-13)10-14-12/h3-4,10H,2,5-8H2,1H3
• InChIKey: HCUSWEOVRIUQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethylpiperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-ethylpiperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(4-ethylpiperazin-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD09930432
• PubChem SID: 164324543
• PubChem CID: 16748394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.651519
• LogD (pH = 7.4): 1.0503064
• Log P: 1.5180985
• Molar Refractivity: 65.1635 cm^3
• Polarizability: 24.246458 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%