2-(4-acetylpiperazine-1-carbonyl)benzoic acid

• ChemBase ID: 113930
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-10(17)15-6-8-16(9-7-15)13(18)11-4-2-3-5-12(11)14(19)20/h2-5H,6-9H2,1H3,(H,19,20)
• InChIKey: ASOGGXZAKFAXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylpiperazine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(4-acetylpiperazine-1-carbonyl)benzoic acid
• Synonyms: 2-[(4-Acetylpiperazin-1-yl)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD05862406
• PubChem SID: 162100580
• PubChem CID: 2050530

CALCULATED PROPERTIES

• Acid pKa: 3.656157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.838376
• LogD (pH = 7.4): -3.319795
• Log P: 0.0028350663
• Molar Refractivity: 72.5073 cm^3
• Polarizability: 27.094841 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.175

Product Information

• Purity: 95+%