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

• ChemBase ID: 44126
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-20(24)18-6-8-19(9-7-18)25-15-14-21-10-12-22(13-11-21)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,24)
• InChIKey: FHKCDFWFVFSPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
• Synonyms: 4-[2-(4-Benzylpiperazino)ethoxy]-benzenecarboxylicacid; 4-[2-(4-benzylpiperazino)ethoxy]benzenecarboxylic acid

Database IDs

• MDL Number: MFCD09027115
• PubChem SID: 162048889
• PubChem CID: 23009921

CALCULATED PROPERTIES

• Acid pKa: 4.316222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33806753
• LogD (pH = 7.4): 0.3128807
• Log P: 0.35231096
• Molar Refractivity: 98.4592 cm^3
• Polarizability: 38.134983 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%