4-(4-phenylpiperazin-1-yl)butanoic acid dihydrochloride

• ChemBase ID: 271496
• Molecular Formular: C14H22Cl2N2O2
• Molecular Mass: 321.24268
• Monoisotopic Mass: 320.10583331
• SMILES: N1(CCN(CC1)CCCC(=O)O)c1ccccc1.Cl.Cl
• Canonical SMILES: OC(=O)CCCN1CCN(CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c17-14(18)7-4-8-15-9-11-16(12-10-15)13-5-2-1-3-6-13;;/h1-3,5-6H,4,7-12H2,(H,17,18);2*1H
• InChIKey: XLAWMIBNMKYCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylpiperazin-1-yl)butanoic acid dihydrochloride
• IUPAC Traditional name: 4-(4-phenylpiperazin-1-yl)butanoic acid dihydrochloride
• Synonyms: 4-(4-phenylpiperazin-1-yl)butanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD18089389
• PubChem SID: 164327406
• PubChem CID: 50988441

CALCULATED PROPERTIES

• Acid pKa: 4.113999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8006263
• LogD (pH = 7.4): -0.8114018
• Log P: -0.7914591
• Molar Refractivity: 72.0757 cm^3
• Polarizability: 27.507746 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.02

Product Information

• Purity: 95%