2-[(2,6-dichlorophenyl)amino]benzaldehyde

• ChemBase ID: 167113
• Molecular Formular: C13H9Cl2NO
• Molecular Mass: 266.12266
• Monoisotopic Mass: 265.00611927
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1C=O)Cl
• Canonical SMILES: O=Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H9Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-8,16H
• InChIKey: MILOIOYXRHLAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)amino]benzaldehyde
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)amino]benzaldehyde
• Synonyms: N-(2,6-Dichlorophenyl)anthranilaldehyde; 2-(2,6-Dichloroanilino)benzaldehyde; o-(2,6-Dichloroanilino)benzaldehyde; Diclofenac Aldehyde; 2-[(2,6-Dichlorophenyl)amino]benzaldehyde (Diclofenac impurity)

Database IDs

• CAS Number: 22121-58-0
• PubChem SID: 162261246
• PubChem CID: 12906536

CALCULATED PROPERTIES

• Acid pKa: 15.495443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6337633
• LogD (pH = 7.4): 5.6337633
• Log P: 5.6337633
• Molar Refractivity: 70.7378 cm^3
• Polarizability: 26.709253 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D435660

Diclofenac-13C6 Sodium Salt13C Labelled Diclofenac Sodium Salt is a known nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor.

REFERENCES

• Brogden, R., et al.: Drugs, 20, 24 (1980)
• Orienti, I., et al.: Eur. J. Pharm. Biopharm., 37, 110 (1980)
• Sagara, K., et al.: Chem. Pharm. Bull., 40, 3303 (1980)
• Connors, K., et al.: J. Pharm. Sci., 84, 843 (1980)