1-(2-chloroethyl)-4-methylpiperazine dihydrochloride

• ChemBase ID: 289780
• Molecular Formular: C7H17Cl3N2
• Molecular Mass: 235.58228
• Monoisotopic Mass: 234.04573159
• SMILES: CN1CCN(CCCl)CC1.Cl.Cl
• Canonical SMILES: ClCCN1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C7H15ClN2.2ClH/c1-9-4-6-10(3-2-8)7-5-9;;/h2-7H2,1H3;2*1H
• InChIKey: KQZFOKHEYIMXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-methylpiperazine dihydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-4-methylpiperazine dihydrochloride
• Synonyms: 1-(2-Chloroethyl)-4-methylpiperazine dihydrochloride

Database IDs

• CAS Number: 5753-26-4
• MDL Number: MFCD12031872
• PubChem SID: 180675311
• PubChem CID: 11183940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4578578
• LogD (pH = 7.4): 0.24100459
• Log P: 0.7017789
• Molar Refractivity: 45.3815 cm^3
• Polarizability: 17.763885 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%