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

• ChemBase ID: 288838
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: O=C(O)c1ccc(CN2CCN(CC)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H20N2O2/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18/h3-6H,2,7-11H2,1H3,(H,17,18)
• InChIKey: FYJVYOLTWZXGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 895519-97-8
• MDL Number: MFCD06797775
• PubChem SID: 180674369
• PubChem CID: 7152675

CALCULATED PROPERTIES

• Acid pKa: 3.9173276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95821196
• LogD (pH = 7.4): -0.9692888
• Log P: -0.9523175
• Molar Refractivity: 72.6556 cm^3
• Polarizability: 27.860764 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%