3-[(4-ethylpiperazin-1-yl)methyl]benzoic acid

• ChemBase ID: 19360
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1cc(CN2CCN(CC2)CC)ccc1)O
• Canonical SMILES: CCN1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H20N2O2/c1-2-15-6-8-16(9-7-15)11-12-4-3-5-13(10-12)14(17)18/h3-5,10H,2,6-9,11H2,1H3,(H,17,18)
• InChIKey: WVPVMILHHLRMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethylpiperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(4-ethylpiperazin-1-yl)methyl]benzoic acid
• Synonyms: 3-(4-Ethyl-piperazin-1-ylmethyl)-benzoic acid

Database IDs

• MDL Number: MFCD08687798
• PubChem SID: 160982667
• PubChem CID: 17606050

CALCULATED PROPERTIES

• Acid pKa: 3.8708262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9564038
• LogD (pH = 7.4): -0.97308457
• Log P: -0.951326
• Molar Refractivity: 72.6556 cm^3
• Polarizability: 27.860815 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false