1-(3-methylbutyl)piperazine dihydrochloride

• ChemBase ID: 257957
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N1(CCC(C)C)CCNCC1.Cl.Cl
• Canonical SMILES: CC(CCN1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-9(2)3-6-11-7-4-10-5-8-11;;/h9-10H,3-8H2,1-2H3;2*1H
• InChIKey: RWZGACXHLZBUTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(3-methylbutyl)piperazine dihydrochloride
• Synonyms: 1-(3-methylbutyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD11795707
• PubChem SID: 164313867
• PubChem CID: 42933715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3348396
• LogD (pH = 7.4): -1.1009336
• Log P: 1.2651592
• Molar Refractivity: 49.1657 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%