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

• ChemBase ID: 257043
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: N1(c2nccc(C#N)c2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C12H16N4/c1-2-15-5-7-16(8-6-15)12-9-11(10-13)3-4-14-12/h3-4,9H,2,5-8H2,1H3
• InChIKey: NFIPWUNGOSCXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09947517
• PubChem SID: 164312953
• PubChem CID: 24707947

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6306205
• LogD (pH = 7.4): 1.0646964
• Log P: 1.5180985
• Molar Refractivity: 65.1635 cm^3
• Polarizability: 24.2464 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.58

Product Information

• Purity: 95%