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

• ChemBase ID: 82270
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(c2ccc(cc2)C(=O)O)CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H16N2O3/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(3-5-12)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
• InChIKey: ZKYICYCPDDEYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylpiperazin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-acetylpiperazin-1-yl)benzoic acid
• Synonyms: 4-(4-Acetylpiperazin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD05862631
• PubChem SID: 162069389
• PubChem CID: 2051490

CALCULATED PROPERTIES

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.709367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.043414168
• LogD (pH = 7.4): -1.8209615
• Log P: 0.8128865
• Molar Refractivity: 68.0641 cm^3
• Polarizability: 25.352161 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant