{2-[(2,6-dichlorophenyl)amino]phenyl}methanol

• ChemBase ID: 167122
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CO)Cl
• Canonical SMILES: OCc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H11Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-7,16-17H,8H2
• InChIKey: HFLGAAAKRFLWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2,6-dichlorophenyl)amino]phenyl}methanol
• IUPAC Traditional name: {2-[(2,6-dichlorophenyl)amino]phenyl}methanol
• Synonyms: 2-[(2,6-Dichlorophenyl)amino]benzenemethanol; [2-[(2,6-Dichlorophenyl)amino]phenyl]methanol; o-(2,6-Dichloroanilino)benzyl Alcohol; Diclofenac impurity C; Diclofenac Alcohol (Diclofenac Impurity)

Database IDs

• CAS Number: 27204-57-5
• PubChem SID: 162261255
• PubChem CID: 15646808

CALCULATED PROPERTIES

• Acid pKa: 14.929679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8539112
• LogD (pH = 7.4): 3.8539112
• Log P: 3.8539112
• Molar Refractivity: 70.9697 cm^3
• Polarizability: 27.266428 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 109-111°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D435698

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)