4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid

• ChemBase ID: 18754
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCN(CC1)C)O
• Canonical SMILES: CN1CCN(CC1)CCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-15-6-8-16(9-7-15)10-11-19-13-4-2-12(3-5-13)14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
• InChIKey: MKUXKMKQINFDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
• Synonyms: 4-[2-(4-Methyl-piperazin-1-yl)-ethoxy]-benzoic acid

Database IDs

• CAS Number: 401804-56-6
• MDL Number: MFCD08146605
• PubChem SID: 160982061
• PubChem CID: 6504236

CALCULATED PROPERTIES

• Acid pKa: 4.301979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3866315
• LogD (pH = 7.4): -1.410986
• Log P: -1.3728272
• Molar Refractivity: 73.8466 cm^3
• Polarizability: 28.546116 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false