4-(piperazin-1-ylmethyl)benzoic acid dihydrochloride

• ChemBase ID: 261417
• Molecular Formular: C12H18Cl2N2O2
• Molecular Mass: 293.18952
• Monoisotopic Mass: 292.07453319
• SMILES: C(=O)(c1ccc(CN2CCNCC2)cc1)O.Cl.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;;/h1-4,13H,5-9H2,(H,15,16);2*1H
• InChIKey: FTYMSLWMAMSCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-ylmethyl)benzoic acid dihydrochloride; 4-[(piperazin-1-yl)methyl]benzoic acid dihydrochloride
• IUPAC Traditional name: 4-(piperazin-1-ylmethyl)benzoic acid dihydrochloride
• Synonyms: 4-(piperazin-1-ylmethyl)benzoic acid dihydrochloride

Database IDs

• CAS Number: 86620-70-4
• MDL Number: MFCD09753579
• PubChem SID: 164317327
• PubChem CID: 45791795

CALCULATED PROPERTIES

• Acid pKa: 3.530375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5638613
• LogD (pH = 7.4): -1.4819505
• Log P: -1.4809132
• Molar Refractivity: 62.6123 cm^3
• Polarizability: 24.177605 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325 - 327°C
• Hydrophobicity(logP): -0.652

Product Information

• Purity: 95%; 95+%; 97%