2-(4-methylpiperazin-1-yl)benzoic acid

• ChemBase ID: 14166
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2CCN(CC2)C)c(cccc1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
• InChIKey: WKGFDTBUUBBWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)benzoic acid
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)benzoic acid
• Synonyms: 2-(4-methylpiperazin-1-yl)benzoic acid; 2-(4-Methyl-piperazin-1-yl)-benzoic acid; 1-(2-Carboxyphenyl)-4-methylpiperazine; 2-(4-Methylpiperazin-1-yl)benzoic acid 97%

Database IDs

• CAS Number: 159589-70-5
• MDL Number: MFCD01788118
• PubChem SID: 160977473
• PubChem CID: 1120459

CALCULATED PROPERTIES

• Acid pKa: 4.298002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0622123
• LogD (pH = 7.4): -1.1566792
• Log P: -1.0506039
• Molar Refractivity: 63.7929 cm^3
• Polarizability: 23.798872 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C
• Hydrophobicity(logP): -0.173

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 97%