1-(2-methylpropyl)piperazine

• ChemBase ID: 26833
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(CC(C)C)CCNCC1
• Canonical SMILES: CC(CN1CCNCC1)C
• InChI: InChI=1S/C8H18N2/c1-8(2)7-10-5-3-9-4-6-10/h8-9H,3-7H2,1-2H3
• InChIKey: HUUQNWZMQSLPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)piperazine
• IUPAC Traditional name: 1-(2-methylpropyl)piperazine
• Synonyms: 1-Isobutylpiperazine

Database IDs

• CAS Number: 5308-28-1
• MDL Number: MFCD00190596
• PubChem SID: 160990140
• PubChem CID: 2052052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5019178
• LogD (pH = 7.4): -1.5520215
• Log P: 0.8985443
• Molar Refractivity: 44.4877 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 201°C
• Hydrophobicity(logP): 1.219

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%