2-(4-methylpiperazine-1-carbonyl)benzoic acid

• ChemBase ID: 113935
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H16N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
• InChIKey: ZAFOSGZICIJIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(4-methylpiperazine-1-carbonyl)benzoic acid
• Synonyms: 2-[(4-methylpiperazin-1-yl)carbonyl]benzoic acid; 2-(4-Methyl-piperazine-1-carbonyl)-benzoic acid

Database IDs

• CAS Number: 20320-46-1
• MDL Number: MFCD00033753
• PubChem SID: 162099136
• PubChem CID: 300505

CALCULATED PROPERTIES

• Acid pKa: 3.5358477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8471563
• LogD (pH = 7.4): -2.3323
• Log P: -1.8445157
• Molar Refractivity: 68.2361 cm^3
• Polarizability: 25.517834 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Partition Coefficient: 0.602
• Hydrophobicity(logP): -0.929

Product Information

• Purity: 95%; 95+%