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

• ChemBase ID: 122665
• Molecular Formular: C14H21Cl3N2O2
• Molecular Mass: 355.68774
• Monoisotopic Mass: 354.06686096
• SMILES: N1(Cc2ccc(Cl)cc2)CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)Cc1ccc(cc1)Cl.Cl.Cl
• InChI: InChI=1S/C14H19ClN2O2.2ClH/c15-13-3-1-12(2-4-13)11-17-9-7-16(8-10-17)6-5-14(18)19;;/h1-4H,5-11H2,(H,18,19);2*1H
• InChIKey: GFZQZOKLDCZVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid dihydrochloride
• IUPAC Traditional name: 3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid dihydrochloride
• Synonyms: 3-(4-(4-chlorobenzyl)piperazin-1-yl)propanoic acid dihydrochloride; 3-[4-(4-chlorobenzyl)piperazin-1-yl]propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD11519396
• PubChem SID: 162217018
• PubChem CID: 43810765

CALCULATED PROPERTIES

• Acid pKa: 3.5701606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6462808
• LogD (pH = 7.4): -0.66615677
• Log P: -0.6440628
• Molar Refractivity: 76.2396 cm^3
• Polarizability: 29.764006 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%
• Salt Data: 2 HCl