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

• ChemBase ID: 48272
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCN(CC1)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c22-18(23)15-6-7-16(17(12-15)21(24)25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
• InChIKey: REFSVKKOJWQTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(4-Benzyl-1-piperazinyl)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02089271
• PubChem SID: 162053035
• PubChem CID: 15999143

CALCULATED PROPERTIES

• Acid pKa: 4.152677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61911094
• LogD (pH = 7.4): 0.44873655
• Log P: 0.623486
• Molar Refractivity: 95.7302 cm^3
• Polarizability: 35.26936 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false