3-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride

• ChemBase ID: 259482
• Molecular Formular: C13H20Cl2N2O2
• Molecular Mass: 307.2161
• Monoisotopic Mass: 306.09018325
• SMILES: C(=O)(c1cc(CN2CCN(CC2)C)ccc1)O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C13H18N2O2.2ClH/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17;;/h2-4,9H,5-8,10H2,1H3,(H,16,17);2*1H
• InChIKey: ZLTDLHHJQFMPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride
• IUPAC Traditional name: 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride
• Synonyms: 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride

Database IDs

• MDL Number: MFCD08669535
• PubChem SID: 164315392
• PubChem CID: 42917424

CALCULATED PROPERTIES

• Acid pKa: 3.8242161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3085666
• LogD (pH = 7.4): -1.3394428
• Log P: -1.3044742
• Molar Refractivity: 67.907 cm^3
• Polarizability: 26.018888 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): -0.077

Product Information

• Purity: 95%