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

• ChemBase ID: 42921
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(c2ccc(C(=O)O)cc2)CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;/h2-5H,6-9H2,1H3,(H,15,16);1H
• InChIKey: DXYLIEQCBNLGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride
• Synonyms: 4-(4-methyl-1-piperazinyl)benzoic acid hydrochloride; 4-(4-Methylpiperazin-1-yl)benzoic acid hydrochloride

Database IDs

• CAS Number: 289044-60-6
• MDL Number: MFCD06641474
• PubChem SID: 162047684
• PubChem CID: 18562273

CALCULATED PROPERTIES

• Acid pKa: 4.490779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0602072
• LogD (pH = 7.4): -1.1211088
• Log P: -1.0396147
• Molar Refractivity: 63.7929 cm^3
• Polarizability: 23.796835 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 (dec) °C; 245°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%