4-(piperazin-1-yl)benzoic acid hydrochloride

• ChemBase ID: 23952
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(N2CCNCC2)ccc(cc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13;/h1-4,12H,5-8H2,(H,14,15);1H
• InChIKey: SHGCPZZRYOCKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(piperazin-1-yl)benzoic acid hydrochloride
• Synonyms: 4-Piperazin-1-yl-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD06762704
• PubChem SID: 160987259
• PubChem CID: 16876122

CALCULATED PROPERTIES

• Acid pKa: 4.6602488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3087053
• LogD (pH = 7.4): -1.2734348
• Log P: -1.2669133
• Molar Refractivity: 58.4982 cm^3
• Polarizability: 21.95827 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false