2-(4-phenylpiperazin-1-yl)acetic acid hydrochloride

• ChemBase ID: 124059
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(CCN(CC(=O)O)CC1)c1ccccc1.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c15-12(16)10-13-6-8-14(9-7-13)11-4-2-1-3-5-11;/h1-5H,6-10H2,(H,15,16);1H
• InChIKey: QCIYPWMAGHVMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperazin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (4-phenylpiperazin-1-yl)acetic acid hydrochloride
• Synonyms: 2-(4-phenylpiperazin-1-yl)acetic acid hydrochloride

Database IDs

• PubChem SID: 162218412
• PubChem CID: 17221240

CALCULATED PROPERTIES

• Acid pKa: 1.8424438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.310742
• LogD (pH = 7.4): -1.3279685
• Log P: -1.3107598
• Molar Refractivity: 62.6213 cm^3
• Polarizability: 23.827322 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl