3-[4-(3-chlorophenyl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 24208
• Molecular Formular: C13H19Cl3N2O2
• Molecular Mass: 341.66116
• Monoisotopic Mass: 340.0512109
• SMILES: c1(N2CCN(CC2)CCC(=O)O)cc(ccc1)Cl.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1cccc(c1)Cl.Cl.Cl
• InChI: InChI=1S/C13H17ClN2O2.2ClH/c14-11-2-1-3-12(10-11)16-8-6-15(7-9-16)5-4-13(17)18;;/h1-3,10H,4-9H2,(H,17,18);2*1H
• InChIKey: PNOMBOYOYGQJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-chlorophenyl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[4-(3-chlorophenyl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD09997694
• PubChem SID: 160987515
• PubChem CID: 46736013

CALCULATED PROPERTIES

• Acid pKa: 3.5171232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47125855
• LogD (pH = 7.4): -0.51289356
• Log P: -0.47003594
• Molar Refractivity: 72.1255 cm^3
• Polarizability: 27.55573 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false