1-[2-(3-chlorophenoxy)ethyl]piperazine dihydrochloride

• ChemBase ID: 23981
• Molecular Formular: C12H19Cl3N2O
• Molecular Mass: 313.65106
• Monoisotopic Mass: 312.05629628
• SMILES: c1(cc(ccc1)Cl)OCCN1CCNCC1.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)OCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17ClN2O.2ClH/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15;;/h1-3,10,14H,4-9H2;2*1H
• InChIKey: CLAVNCRFGOJROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenoxy)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[2-(3-chlorophenoxy)ethyl]piperazine dihydrochloride
• Synonyms: 1-[2-(3-Chloro-phenoxy)-ethyl]-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD09997575
• PubChem SID: 160987288
• PubChem CID: 46735912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2578639
• LogD (pH = 7.4): 0.068985276
• Log P: 1.9023354
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 26.241922 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false