1-(3-chloropropyl)-4-methylpiperazine dihydrochloride

• ChemBase ID: 77392
• Molecular Formular: C8H19Cl3N2
• Molecular Mass: 249.60886
• Monoisotopic Mass: 248.06138166
• SMILES: N1(CCCCl)CCN(CC1)C.Cl.Cl
• Canonical SMILES: ClCCCN1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C8H17ClN2.2ClH/c1-10-5-7-11(8-6-10)4-2-3-9;;/h2-8H2,1H3;2*1H
• InChIKey: RRZYWKLLIIIINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-4-methylpiperazine dihydrochloride
• IUPAC Traditional name: 1-(3-chloropropyl)-4-methylpiperazine dihydrochloride
• Synonyms: 1-(3-Chloropropyl)-4-methylpiperazine dihydrochloride

Database IDs

• CAS Number: 2031-23-4
• MDL Number: MFCD00023304
• PubChem SID: 162042265
• PubChem CID: 3014068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1103024
• LogD (pH = 7.4): -0.35727572
• Log P: 0.7617386
• Molar Refractivity: 50.2469 cm^3
• Polarizability: 19.603407 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 0.159

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%