1-(2,6-dichlorophenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 68589
• Molecular Formular: C14H9Cl2NO
• Molecular Mass: 278.13336
• Monoisotopic Mass: 277.00611927
• SMILES: N1(C(=O)Cc2ccccc12)c1c(cccc1Cl)Cl
• Canonical SMILES: O=C1Cc2c(N1c1c(Cl)cccc1Cl)cccc2
• InChI: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2
• InChIKey: JCICIFOYVSPMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)-3H-indol-2-one
• Synonyms: 1-(2,6-Dichlorophenyl)indolin-2-one; 1-(2,6-Dichlorophenyl)-1,3-dihydro-2H-indol-2-one; 1-(2,6-Dichlorophenyl)oxindole; N-(2,6-dichlorophenyl)-2-indolinone; NSC 621845; Diclofenac Lactam; Diclofenac Amide; 1-(2,6-Dichlorophenyl)-1,3-dihydro-indole-2-one; 1-(2,6-Dichlorophenyl)-2-indolinone

Database IDs

• CAS Number: 15362-40-0
• MDL Number: MFCD00451393
• PubChem SID: 162034319
• PubChem CID: 27211

CALCULATED PROPERTIES

• Acid pKa: 11.820759
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8021638
• LogD (pH = 7.4): 3.8021476
• Log P: 3.802164
• Molar Refractivity: 72.088 cm^3
• Polarizability: 27.829924 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White to Light Brown Solid
• Melting Point: 115-119°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - D436440

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

REFERENCES

• Gaudiano, M.C., et al.: J. Pharm. Biomed. Anal., 32, 151 (2003)
• De Castro, W.V., et al.: Drug Develop. Ind. Pharm., 32, 1103 (2003)