2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid

• ChemBase ID: 170190
• Molecular Formular: C14H11Cl2NO3
• Molecular Mass: 312.14804
• Monoisotopic Mass: 311.01159858
• SMILES: c1ccc(c(c1Cl)Nc1ccc(cc1CC(=O)O)O)Cl
• Canonical SMILES: OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)
• InChIKey: VNQURRWYKFZKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid
• IUPAC Traditional name: 5-hydroxydiclofenac
• Synonyms: 2-[(2,6-Dichlorophenyl)amino]-5-hydroxy-benzeneacetic Acid; 5-Hydroxy Diclofenac

Database IDs

• CAS Number: 69002-84-2
• PubChem SID: 164226100
• PubChem CID: 3052566

CALCULATED PROPERTIES

• Acid pKa: 3.8116853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2644463
• LogD (pH = 7.4): 0.6969842
• Log P: 3.9554439
• Molar Refractivity: 77.4423 cm^3
• Polarizability: 29.681587 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Light Pink Solid
• Melting Point: 175-178°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H825230

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