1-(2-chloroethyl)-4-(2-methoxyphenyl)piperazine dihydrochloride

• ChemBase ID: 91248
• Molecular Formular: C13H21Cl3N2O
• Molecular Mass: 327.67764
• Monoisotopic Mass: 326.07194634
• SMILES: N1(c2ccccc2OC)CCN(CC1)CCCl.Cl.Cl
• Canonical SMILES: ClCCN1CCN(CC1)c1ccccc1OC.Cl.Cl
• InChI: InChI=1S/C13H19ClN2O.2ClH/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16;;/h2-5H,6-11H2,1H3;2*1H
• InChIKey: VAZCTMNZAXXBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-(2-methoxyphenyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-4-(2-methoxyphenyl)piperazine dihydrochloride
• Synonyms: 4-(2-Chloroethyl)-1-(2-methoxyphenyl)piperazine dihydrochloride 98%

Database IDs

• CAS Number: 43091-72-1
• MDL Number: MFCD00190242
• PubChem SID: 162077952
• PubChem CID: 44119684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2367008
• LogD (pH = 7.4): 2.3607318
• Log P: 2.4352279
• Molar Refractivity: 72.3432 cm^3
• Polarizability: 27.649048 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: c.240°C

Safety Information

• Storage Warning: Irritant