N-(5-chloro-2-nitrophenyl)(2H5)aniline

• ChemBase ID: 164476
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c1c(cc(c(c1)[N+](=O)[O-])Nc1ccccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9ClN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H
• InChIKey: FPKHZBVGKMTUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-nitrophenyl)(^2H₅)aniline
• IUPAC Traditional name: N-(5-chloro-2-nitrophenyl)(^2H₅)aniline
• Synonyms: 5-Chloro-2-nitro-N-phenyl-benzenamine-d5; 5-Chloro-2-nitro-diphenylamine-d5; 2-Nitro-5-chlorodiphenylamine-d5; 5-Chloro-2-nitro-N-phenylbenzenamine-d5; 5-Chloro-2-nitrodiphenylamine-d5

Database IDs

• CAS Number: 129973-73-5
• PubChem SID: 162258611
• PubChem CID: 71314778

CALCULATED PROPERTIES

• Acid pKa: 15.970674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2572002
• LogD (pH = 7.4): 5.2572002
• Log P: 5.2572002
• Molar Refractivity: 66.6737 cm^3
• Polarizability: 24.832165 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - C373922

Reagent used in the preparation of substituted, labelled Phenylbenzimidazoles.

REFERENCES

• Curotto, G., et al.: Bioorg. Med. Chem. Lett., 5, 3011 (1995)
• Evans, D., et al.: Eur. J. Med. Chem., 31, 635 (1995)
• Palmer, B., et al.: J. Med. Chem., 41, 5457 (1995)