1-(3-chloropropyl)-4-(2-methoxyphenyl)piperazine dihydrochloride

• ChemBase ID: 91249
• Molecular Formular: C14H23Cl3N2O
• Molecular Mass: 341.70422
• Monoisotopic Mass: 340.08759641
• SMILES: N1(CCCCl)CCN(c2c(cccc2)OC)CC1.Cl.Cl
• Canonical SMILES: ClCCCN1CCN(CC1)c1ccccc1OC.Cl.Cl
• InChI: InChI=1S/C14H21ClN2O.2ClH/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15;;/h2-3,5-6H,4,7-12H2,1H3;2*1H
• InChIKey: KQEUKQRNKBUFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-4-(2-methoxyphenyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(3-chloropropyl)-4-(2-methoxyphenyl)piperazine dihydrochloride
• Synonyms: 1-(3-Chloropropyl)-4-(2-methoxyphenyl)piperazine dihydrochloride 98%

Database IDs

• CAS Number: 21279-77-6
• MDL Number: MFCD00190241
• PubChem SID: 162077953
• PubChem CID: 44119675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4803714
• LogD (pH = 7.4): 2.1273587
• Log P: 2.4951875
• Molar Refractivity: 77.2086 cm^3
• Polarizability: 29.489086 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: c.225°C

Safety Information

• Storage Warning: Irritant