2-{4-[(2,6-dichlorophenyl)amino]thiophen-3-yl}acetic acid

• ChemBase ID: 167968
• Molecular Formular: C12H9Cl2NO2S
• Molecular Mass: 302.17636
• Monoisotopic Mass: 300.97310489
• SMILES: c1(Nc2cscc2CC(=O)O)c(cccc1Cl)Cl
• Canonical SMILES: OC(=O)Cc1cscc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)
• InChIKey: AELILMBZWCGOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,6-dichlorophenyl)amino]thiophen-3-yl}acetic acid
• IUPAC Traditional name: eltenac
• Synonyms: 4-[(2,6-Dichlorophenyl)amino]-3-thiopheneacetic Acid; 4-(2,6-Dichloroanilino)-3-thiopheneacetic Acid; Telzenac; [4-(2,6-Dichlorophenylamino)thiophen-3-yl]acetic Acid; Eltenac

Database IDs

• CAS Number: 72895-88-6
• PubChem SID: 162262101
• PubChem CID: 51717

CALCULATED PROPERTIES

• Acid pKa: 4.4519305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.955577
• LogD (pH = 7.4): 1.1920143
• Log P: 4.039451
• Molar Refractivity: 72.5672 cm^3
• Polarizability: 27.75834 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 176-177°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E507000

A nonsteroidal anti-inflammatory drug.

REFERENCES

• Allen, A., et al.: Gut, 21, 249 (1980)
• Tobin, T., et al.: J. Vet. Pharmacol. Therap., 9, 1 (1980)