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| CAS No.: | 89796-99-6 |
|---|---|
| Name: | Aceclofenac |
| Molecular Structure: | |
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| Formula: | C16H13Cl2NO4 |
| Molecular Weight: | 354.19 |
| Synonyms: | Aceclofenac [INN:BAN];Glycolic acid, (o-(2,6-dichloroanilino)phenyl)acetate (ester);Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, carboxymethyl ester;Aceclofenacum;Aceclofenaco;2-(o-(2,6-Dichloranilino)phenylacetoxy)essigsaeure; |
| EINECS: | 641-844-5 |
| Density: | 1.455 g/cm3 |
| Melting Point: | 149-153 °C |
| Boiling Point: | 486 °C at 760 mmHg |
| Flash Point: | 247.7 °C |
| Solubility: | 32mg/L(32 oC) |
| Appearance: | White crystalline solid |
| Hazard Symbols: | T,N |
| Risk Codes: | 25-36-50/53 |
| Safety: | 26-45-60-61 |
| PSA: | 75.63000 |
| LogP: | 3.98030 |
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- 139272-68-7
2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid tert-butyl ester
- 89796-99-6
aceclofenac
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetic anhydride; acetic acid In water at 60℃; for 3h; Temperature; | 98.5% |
| With formic acid In acetone at 65℃; for 0.166667h; Reagent/catalyst; Solvent; Temperature; Microwave irradiation; | 96.3% |
| With aluminum (III) chloride; acetic anhydride; acetic acid at 60 - 65℃; for 2.5h; Reagent/catalyst; Temperature; Large scale; | 83% |
| With trifluoroacetic acid In dichloromethane at 20℃; for 7h; | 57% |
| With formic acid at 40℃; |
- 89796-99-6
aceclofenac
| Conditions | Yield |
|---|---|
| With formic acid In toluene at 0 - 35℃; for 2h; Product distribution / selectivity; | 95% |
| With formic acid; trifluoroacetic acid In toluene at 25 - 40℃; for 2.5 - 5.5h; Product distribution / selectivity; | |
| With formic acid In toluene at 0 - 50℃; for 2 - 4.5h; Product distribution / selectivity; |
- 100499-89-6
aceclofenac benzyl ester
- 89796-99-6
aceclofenac
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal |
- 15307-79-6
diclofenac sodium
- 89796-99-6
aceclofenac
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dimethylformamide 2: H2 / Pd/C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium iodide / acetonitrile / 0.25 h / 30 °C / Microwave irradiation 2: formic acid / acetone / 0.17 h / 65 °C / Microwave irradiation View Scheme | |
| Multi-step reaction with 2 steps 1: potassium iodide / ethanol / 3 h / 61 - 65 °C / Large scale 2: acetic acid; acetic anhydride; aluminum (III) chloride / 2.5 h / 60 - 65 °C / Large scale View Scheme |
- 89796-99-6
aceclofenac
| Conditions | Yield |
|---|---|
| With simulated intestinalfluid In methanol at 37℃; pH=7.4; Reagent/catalyst; pH-value; Solvent; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In acetone for 8h; Reflux; | 89.35% |
- 89796-99-6
aceclofenac
C
- 15307-78-5
2-[(2,6-dichlorophenyl)amino]phenylacetic acid methyl ester
| Conditions | Yield |
|---|---|
| In methanol at 20℃; for 6h; UV-irradiation; | A 7% B 5% C 88% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In acetone for 8h; Reflux; | 80.04% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In acetone for 8h; Reflux; | 78.08% |
- 66-71-7
1,10-Phenanthroline
- 89796-99-6
aceclofenac
| Conditions | Yield |
|---|---|
| With potassium hydroxide In acetone for 8h; Reflux; | 76.11% |
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Specification
The Aceclofenac, with the CAS registry number 89796-99-6,is also known as 2-[2-[2-(2,6-Dichlorophenyl)aminophenyl]acetyl]oxyacetic acid. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals;Lipid signaling;Aromatics. Its EINECS number is 202-852-0. This chemical's molecular formula is C16H13Cl2NO4 and molecular weight is 354.19. What's more,Its systematic name is Aceclofenac.It is a White Crystalline Solid which is a non-steroidal anti-inflammatory drug and it is manufactured by Intas Biopharmaceuticals.. Aceclofenac can be used for the relief of pain and inflammation in rheumatoid arthritis, osteoarthritis and ankylosing spondylitis.
Physical properties about Aceclofenac are:
(1)ACD/LogP: 3.807; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 87.572 cm3; (14)Molar Volume: 243.314 cm3; (15)Polarizability: 34.716 10-24cm3 ; (16)Surface Tension: 59.2470016479492 dyne/cm; (17)Density: 1.456 g/cm3; (18)Flash Point: 247.75 °C; (19)Enthalpy of Vaporization: 79.171 kJ/mol; (20)Boiling Point: 486.043 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:Clc2cccc(Cl)c2Nc1ccccc1CC(=O)OCC(=O)O;
(2)Std. InChI:InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21);
(3)Std. InChIKey:MNIPYSSQXLZQLJ-UHFFFAOYSA-N.
The toxicity data of Aceclofenac are as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 130mg/kg (130mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 41, Pg. 1265, 1991. | |
| women | TDLo | oral | 20mg/kg/5D-I (20mg/kg) | VASCULAR: STRICTIRA; CJAMGES OM VESSE;S LUNGS, THORAX, OR RESPIRATION: SPUTUM SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" | Annals of Pharmacotherpy. Vol. 29, Pg. 1168, 1995. |