2-(4-benzylpiperazin-1-yl)-6-chloropyrazine

• ChemBase ID: 48411
• Molecular Formular: C15H17ClN4
• Molecular Mass: 288.77528
• Monoisotopic Mass: 288.11417424
• SMILES: n1c(N2CCN(Cc3ccccc3)CC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H17ClN4/c16-14-10-17-11-15(18-14)20-8-6-19(7-9-20)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2
• InChIKey: GDMIAYWCEBFCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-6-chloropyrazine
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-6-chloropyrazine
• Synonyms: 1-Benzyl-4-(6-chloro-2-pyrazinyl)piperazine

Database IDs

• MDL Number: MFCD13561857
• PubChem SID: 162053174
• PubChem CID: 53408269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6155523
• LogD (pH = 7.4): 2.2648926
• Log P: 2.6362169
• Molar Refractivity: 83.0151 cm^3
• Polarizability: 31.217058 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false