4-(4-ethylpiperazin-1-yl)benzoic acid

• ChemBase ID: 66446
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1ccc(cc1)N1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18N2O2/c1-2-14-7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17/h3-6H,2,7-10H2,1H3,(H,16,17)
• InChIKey: UJKUGZAMAKCYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 784130-66-1
• MDL Number: MFCD05864834
• PubChem SID: 162032184
• PubChem CID: 18002459

CALCULATED PROPERTIES

• Acid pKa: 4.488289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75390047
• LogD (pH = 7.4): -0.7738295
• Log P: -0.7324713
• Molar Refractivity: 68.5415 cm^3
• Polarizability: 25.636478 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%