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

• ChemBase ID: 272170
• Molecular Formular: C13H19Cl2FN2O2
• Molecular Mass: 325.2065632
• Monoisotopic Mass: 324.08076144
• SMILES: N1(C(C(=O)O)C)CCN(c2ccc(cc2)F)CC1.Cl.Cl
• Canonical SMILES: CC(C(=O)O)N1CCN(CC1)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C13H17FN2O2.2ClH/c1-10(13(17)18)15-6-8-16(9-7-15)12-4-2-11(14)3-5-12;;/h2-5,10H,6-9H2,1H3,(H,17,18);2*1H
• InChIKey: RUKXIJCWEBVBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 2-[4-(4-fluorophenyl)piperazin-1-yl]propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD18380619
• PubChem SID: 164328080
• PubChem CID: 50988305

CALCULATED PROPERTIES

• Acid pKa: 1.5271662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6080421
• LogD (pH = 7.4): -0.6216768
• Log P: -0.60800356
• Molar Refractivity: 67.3316 cm^3
• Polarizability: 25.365953 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%