3-(4-phenylpiperazin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 256120
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: N1(CCN(CCC(=O)O)CC1)c1ccccc1.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(17)6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12;/h1-5H,6-11H2,(H,16,17);1H
• InChIKey: BGCYBMSMRAWSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylpiperazin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(4-phenylpiperazin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(4-phenylpiperazin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD10686763
• PubChem SID: 164312030
• PubChem CID: 17803124

CALCULATED PROPERTIES

• Acid pKa: 3.6861753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0753527
• LogD (pH = 7.4): -1.1039994
• Log P: -1.0725709
• Molar Refractivity: 67.3207 cm^3
• Polarizability: 25.6671 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.879

Product Information

• Purity: 95%