4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride

• ChemBase ID: 66739
• Molecular Formular: C13H20Cl2N2O2
• Molecular Mass: 307.2161
• Monoisotopic Mass: 306.09018325
• SMILES: C(=O)(c1ccc(cc1)CN1CCN(CC1)C)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
• InChIKey: ISHROKOWRJDOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride
• Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride; 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride 0.5 hydrate; 4-[(4-Methylpiperazin-1-yl)methyl]-benzoic acid dihydrochloride

Database IDs

• CAS Number: 106261-49-8; 106261-48-7
• MDL Number: MFCD08690259; MFCD07772867
• PubChem SID: 162032475
• PubChem CID: 10335346

CALCULATED PROPERTIES

• Acid pKa: 2.4874427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3115808
• LogD (pH = 7.4): -1.3309678
• Log P: -1.3067889
• Molar Refractivity: 67.907 cm^3
• Polarizability: 26.018839 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Hydrophobicity(logP): -0.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%