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[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid diethylcarbamoylmethylcarbamoyloxymethyl ester
A
2-amino-N,N-diethylacetamide
B
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With human plasma In phosphate buffer at 37℃; pH=7.4; | A n/a B 100% |
[2-(2,6-dichloro-phenylamino)-phenyl]-acetic acid 1-diethylcarbamoyl-2-phenyl-ethylcarbamoyloxymethyl ester
A
[2-(2,6-dichloroanilino)phenyl]acetic acid
B
N-(phenylalanyl)-N,N-diethylamine
Conditions | Yield |
---|---|
With human plasma In phosphate buffer at 37℃; pH=7.4; | A 100% B n/a |
diclofenac sodium
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water; acetone at 20 - 45℃; for 3h; pH=1.4 - 1.6; Solvent; | 99% |
With hydrogenchloride In water Cooling with ice; | 90% |
With hydrogenchloride In water at 0 - 20℃; | 70% |
2,6-Dichlorophenol
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With potassium hydroxide In dimethyl sulfoxide at 60 - 100℃; for 8h; Temperature; Reagent/catalyst; | 95% |
N,N-dimethyl-o-(2,6-dichloroanilino)phenylacetamide
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol; water | 92.9% |
2-[(2,6-dichlorophenyl)-N-benzylamino]-phenylacetic acid
water
1,2-dichloro-benzene
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
In tetrahydrofuran; hexane; toluene | 91.2% |
2-<(2,6-dichlorophenyl)amino>-α-(methylthio)phenylacetic acid
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With nickel In ethanol Heating; | 85% |
1-(2,6-dichlorophenyl)indolin-2-one
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
In hydrogenchloride; toluene liquid HCl; | 84.4% |
Naprelan
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water at 20℃; | 82.2% |
ortho-bromophenylacetic acid
2,6-Dichloroaniline
[2-(2,6-dichloroanilino)phenyl]acetic acid
Conditions | Yield |
---|---|
With D-myo-inositol; copper; caesium carbonate In water at 100℃; for 30h; | 82% |
The IUPAC name of Benzeneacetic acid,2-[(2,6-dichlorophenyl)amino]- is 2-[2-(2,6-dichloroanilino)phenyl]acetic acid. With the CAS registry number 15307-86-5, it is also named as Diclofenac. The product's categories are Indoles and Derivatives; Pharmacetical. It is a non-steroidal anti-inflammatory drug which originated from Ciba-Geigy (now Novartis) in 1973. And it was first introduced in the UK in 1979. Additioanlly, this drug may be supplied as either the sodium or potassium salt in the United Kingdom, India, Brazil and the United States. And most often as the sodium salt in China.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.206; (4)ACD/LogD (pH 7.4): 1.437; (5)ACD/BCF (pH 5.5): 76.63; (6)ACD/BCF (pH 7.4): 1.305; (7)ACD/KOC (pH 5.5): 322.878; (8)ACD/KOC (pH 7.4): 5.501; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.662; (13)Molar Refractivity: 76.531 cm3; (14)Molar Volume: 206.819 cm3; (15)Polarizability: 30.339×10-24 cm3; (16)Surface Tension: 57.998 dyne/cm; (17)Enthalpy of Vaporization: 70.067 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 295.016684; (21)MonoIsotopic Mass: 295.016684; (22)Topological Polar Surface Area: 49.3; (23)Heavy Atom Count: 19; (24)Complexity: 304.
Uses of Benzeneacetic acid,2-[(2,6-dichlorophenyl)amino]-: It is used to reduce inflammation and as an analgesic reducing pain in conditions such as arthritis or acute injury. It can also be used to reduce menstrual pain, dysmenorrhea. What's more, this drug is often used to treat chronic pain associated with cancer, particularly if inflammation is also present. It is used for musculoskeletal complaints. The Benzeneacetic acid,2-[(2,6-dichlorophenyl)amino]- is better tolerated NSAIDs. Though 20% of patients on long-term treatment experience side effects, only 2% have to discontinue the drug.
People can use the following data to convert to the molecule structure.
1. SMILES:c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
2. InChI:InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
man | TDLo | intramuscular | 1070ug/kg (1.07mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Annals of Internal Medicine. Vol. 117, Pg. 1058, 1992. |
man | TDLo | oral | 29mg/kg (29mg/kg) | BLOOD: "CHANGES IN SERUM COMPOSITION (E.G., TP, BILIRUBIN, CHOLESTEROL)" | Journal of Toxicology, Clinical Toxicology. Vol. 33, Pg. 173, 1995. |
mouse | LD50 | intraperitoneal | 345mg/kg (345mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 43, Pg. 44, 1993. | |
mouse | LD50 | oral | 170mg/kg (170mg/kg) | Pharmazie. Vol. 37, Pg. 148, 1982. | |
rat | LD50 | oral | 62500ug/kg (62.5mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 1398, 1980. |