4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 248693
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c1([N+](=O)[O-])c(N2CCN(C(=O)C)CC2)ccc(c1)C(=O)O
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H15N3O5/c1-9(17)14-4-6-15(7-5-14)11-3-2-10(13(18)19)8-12(11)16(20)21/h2-3,8H,4-7H2,1H3,(H,18,19)
• InChIKey: MAVOKEBVUFLMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02111682
• PubChem SID: 164304603
• PubChem CID: 4962130

CALCULATED PROPERTIES

• Acid pKa: 4.3401203
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43422365
• LogD (pH = 7.4): -2.1805568
• Log P: 0.7528707
• Molar Refractivity: 75.3888 cm^3
• Polarizability: 27.344646 Å^3
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%