3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 24209
• Molecular Formular: C14H22Cl2N2O3
• Molecular Mass: 337.24208
• Monoisotopic Mass: 336.10074793
• SMILES: c1(N2CCN(CC2)CCC(=O)O)c(cccc1)OC.Cl.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C14H20N2O3.2ClH/c1-19-13-5-3-2-4-12(13)16-10-8-15(9-11-16)7-6-14(17)18;;/h2-5H,6-11H2,1H3,(H,17,18);2*1H
• InChIKey: FOHTUASVFUPVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD09997695
• PubChem SID: 160987516
• PubChem CID: 46736014

CALCULATED PROPERTIES

• Acid pKa: 3.3049684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.231322
• LogD (pH = 7.4): -1.3040961
• Log P: -1.2320735
• Molar Refractivity: 73.7839 cm^3
• Polarizability: 28.195646 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false