4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid hydrochloride

• ChemBase ID: 24197
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: c1(N2CCN(CC2)CCO)ccc(cc1)C(=O)O.Cl
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c16-10-9-14-5-7-15(8-6-14)12-3-1-11(2-4-12)13(17)18;/h1-4,16H,5-10H2,(H,17,18);1H
• InChIKey: PATAHYPQDAYDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid hydrochloride
• Synonyms: 4-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD09997685
• PubChem SID: 160987504
• PubChem CID: 46736005

CALCULATED PROPERTIES

• Acid pKa: 4.495313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7030251
• LogD (pH = 7.4): -1.8032744
• Log P: -1.6833366
• Molar Refractivity: 70.0852 cm^3
• Polarizability: 26.273287 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false