1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(methylamino)propan-2-ol trihydrochloride

• ChemBase ID: 12513
• Molecular Formular: C15H28Cl3N3O2
• Molecular Mass: 388.76072
• Monoisotopic Mass: 387.12471019
• SMILES: C1N(CCN(C1)CC(CNC)O)c1ccccc1OC.Cl.Cl.Cl
• Canonical SMILES: CNCC(CN1CCN(CC1)c1ccccc1OC)O.Cl.Cl.Cl
• InChI: InChI=1S/C15H25N3O2.3ClH/c1-16-11-13(19)12-17-7-9-18(10-8-17)14-5-3-4-6-15(14)20-2;;;/h3-6,13,16,19H,7-12H2,1-2H3;3*1H
• InChIKey: WMVDYAYBTFITLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(methylamino)propan-2-ol trihydrochloride
• IUPAC Traditional name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(methylamino)propan-2-ol trihydrochloride
• Synonyms: 1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-methyl-amino-propan-2-ol trihydrochloride

Database IDs

• CAS Number: 1185294-46-5
• MDL Number: MFCD06800955
• PubChem SID: 160975820
• PubChem CID: 45074797

CALCULATED PROPERTIES

• Acid pKa: 14.52602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.209269
• LogD (pH = 7.4): -1.6413565
• Log P: 0.7759996
• Molar Refractivity: 81.6868 cm^3
• Polarizability: 31.662333 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false