Aceclofenac supplier | CasNO.89796-99-6

Name
Aceclofenac
EINECS 641-844-5
CAS No. 89796-99-6
Article Data9
CAS DataBase
Density 1.455 g/cm³
Solubility 32mg/L(32 oC)
Melting Point 149-153 °C
Formula C₁₆H₁₃Cl₂NO₄
Boiling Point 486 °C at 760 mmHg
Molecular Weight 354.19
Flash Point 247.7 °C
Transport Information
Appearance White crystalline solid
Safety 26-45-60-61
Risk Codes 25-36-50/53
Molecular Structure
Hazard Symbols T,N
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;
PSA 75.63000
LogP 3.98030

Synthetic route

: 139272-68-7
2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid tert-butyl ester

: 89796-99-6
aceclofenac

Conditions

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℃;

: tert-butyl-[2-(2,6-dichloroanilino) phenyl] acetoxy acetate

: 89796-99-6
aceclofenac

Conditions

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

Conditions	Yield
With hydrogen; palladium on activated charcoal

: 15307-79-6
diclofenac sodium

: 89796-99-6
aceclofenac

Conditions

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

: C35H29Cl2NO10

: 89796-99-6
aceclofenac

Conditions

Conditions	Yield
With simulated intestinalfluid In methanol at 37℃; pH=7.4; Reagent/catalyst; pH-value; Solvent;

: 66-71-7
1,10-Phenanthroline

: zirconyl nitrate

: 7732-18-5
water

: 89796-99-6
aceclofenac

: C28H22Cl2N3O6Zr(1+)*NO3(1-)*9H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	89.35%

...Expand

: 89796-99-6
aceclofenac

A: C16H13Cl2NO5

B: C14H11Cl2NO3

C: 15307-78-5
2-[(2,6-dichlorophenyl)amino]phenylacetic acid methyl ester

Conditions

Conditions	Yield
In methanol at 20℃; for 6h; UV-irradiation;	A 7% B 5% C 88%

...Expand

: 66-71-7
1,10-Phenanthroline

: 6046-93-1
copper(II) acetate monohydrate

: 89796-99-6
aceclofenac

: C28H24Cl2CuN3O6(1+)*C2H3O2(1-)*6H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	80.04%

...Expand

: 66-71-7
1,10-Phenanthroline

: 6018-89-9
nickel(II) acetate tetrahydrate

: 89796-99-6
aceclofenac

: C28H24Cl2N3NiO6(1+)*C2H3O2(1-)*3H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	78.08%

...Expand

: 66-71-7
1,10-Phenanthroline

: lanthanide(III)chloride heptahydrate

: 89796-99-6
aceclofenac

: C28H24Cl2LaN3O6(2+)*9H2O*2Cl(1-)

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	76.11%

...Expand

: 103-90-2
4-acetaminophenol

: 89796-99-6
aceclofenac

: 1452834-52-4
C24H20Cl2N2O5

Conditions

Conditions	Yield
With trichlorophosphate In pyridine at 5℃; for 4h;	73%

: 66-71-7
1,10-Phenanthroline

: 5970-45-6
zinc(II) acetate dihydrate

: 89796-99-6
aceclofenac

: C28H24Cl2N3O6Zn(1+)*C2H3O2(1-)*3H2O

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 8h; Reflux;	72.53%

...Expand

: 64-17-5
ethanol

: 89796-99-6
aceclofenac

: 2-(2-[(2',6'-dichlorophenyl)amino]phenyl)acetoxyacetate

Conditions

Conditions	Yield
With sulfuric acid for 6h; Reflux;	65%

: 67-56-1
methanol

: 89796-99-6
aceclofenac

: 139272-66-5
C17H15Cl2NO4

Conditions

Conditions	Yield
With tert.-butylnitrite at 40℃; for 48h;	63%
With sulfuric acid Reflux;

: 89796-99-6
aceclofenac

: 4064-06-6
1,2:3,4-di-O-isopropylidene-α-D-galactopyranose

: 1,2,3,4-di-O-isopropylidene-D-α-galactopyranose-6-yl 2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acid

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 4h;	62%

: 38780-40-4, 52691-24-4, 61848-70-2, 61848-66-6, 61848-62-2
{(1R,2R)-cyclohexane-1,2-diamine}dichloridoplatinum(II)

: 89796-99-6
aceclofenac

: C22H26Cl3N3O4Pt

Conditions

Conditions	Yield
With sodium carbonate; silver nitrate In N,N-dimethyl-formamide at 20℃; for 24h; Darkness;	50%

: 103362-70-5
potassium ethyl methylmalonate

: 89796-99-6
aceclofenac

: ethyl 4-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)-2-methyl-3-oxobutanoate

Conditions

Conditions	Yield
Stage #1: aceclofenac With 1,1'-carbonyldiimidazole Inert atmosphere; Stage #2: potassium ethyl methylmalonate With magnesium chloride Inert atmosphere;	43%

: 1576-87-0
trans-2-pentenal

: 119072-55-8, 7188-38-7
tert-butylisonitrile

: 105838-14-0
tert-butyl N-tosyloxycarbamate

: 89796-99-6
aceclofenac

: tert-butyl (2S,3R)-2-{2-(tert-butylamino)-1-[2-(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetoxy)acetoxy]-2-oxoethyl}-3-ethylaziridine-1-carboxylate

Conditions

Conditions	Yield
Stage #1: trans-2-pentenal; tert-butyl N-tosyloxycarbamate With (S)-α,α-bis(4-hexylphenylthio)-2-pyrrolidinemethanol trimethylsilylether; sodium carbonate In ethanol; water at 20℃; for 0.666667h; Green chemistry; Stage #2: tert-butylisonitrile; aceclofenac In ethanol; water at 20℃; for 24h; Passerini Condensation; Green chemistry; diastereoselective reaction;	33%

...Expand

: 4665-58-1
2-nitroxyethylammonium nitrate

: 89796-99-6
aceclofenac

: 183195-09-7
(N-(2-(nitrooxy)ethyl)carbamoyl)methyl 2-(2-((2,6-dichlorophenyl)-amino)phenyl)acetate

Conditions

Conditions	Yield
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride	13%

: 89796-99-6
aceclofenac

: 15307-86-5
[2-(2,6-dichloroanilino)phenyl]acetic acid

Conditions

Conditions	Yield
With sodium hydroxide for 3h; Heating;

: 89796-99-6
aceclofenac

: 4'-hydroxy aceclofenac

Conditions

Conditions	Yield
With NADPH-generating system In acetonitrile at 37℃; for 3h; pH=7.4; aq. phosphate buffer;

: 89796-99-6
aceclofenac

: β-cyclodextrine

: aceclofenac-β-cyclodextrin (1:1) inclusion complex

Conditions

Conditions	Yield
In methanol; water for 0.75h;

: 50-00-0
formaldehyd

: 3244-54-0
3,6-dinitro-9H-carbazole

: 89796-99-6
aceclofenac

: 1246212-64-5
C29H20Cl2N4O8

Conditions

Conditions	Yield
In methanol Mannich reaction; Cooling with ice; Reflux;

...Expand

: 3244-54-0
3,6-dinitro-9H-carbazole

: 100-52-7
benzaldehyde

: 89796-99-6
aceclofenac

: 1246212-56-5
C35H24Cl2N4O8

Conditions

Conditions	Yield
In methanol Mannich reaction; Cooling with ice; Reflux;

...Expand

: 3244-54-0
3,6-dinitro-9H-carbazole

: 89796-99-6
aceclofenac

: 75-07-0
acetaldehyde

: 1246212-52-1
C30H22Cl2N4O8

Conditions

Conditions	Yield
In methanol Mannich reaction; Cooling with ice; Reflux;

...Expand

: 3244-54-0
3,6-dinitro-9H-carbazole

: 89796-99-6
aceclofenac

: 100-10-7
4-dimethylamino-benzaldehyde

: 1246212-60-1
C37H29Cl2N5O8

Conditions

Conditions	Yield
In methanol Mannich reaction; Cooling with ice; Reflux;

...Expand

: 89796-99-6
aceclofenac

: 1227857-41-1
2-chloro-2-oxoethyl 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetate

Conditions

Conditions	Yield
With thionyl chloride In benzene
With thionyl chloride at 20℃; for 18h; Temperature;
With thionyl chloride In tetrahydrofuran for 1.5h; Microwave irradiation;

: 89796-99-6
aceclofenac

: 1262333-96-9
2-[(2,6-dichlorophenyl)amino]-N1-(phenyl)-N4-phenylacetoxyacetamidobenzenesulfonamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / benzene 2: N,N-dimethyl-formamide / 24 h / 10 - 130 °C View Scheme

Aceclofenac 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.

Product Name

Aceclofenac

Synthetic route

Aceclofenac Specification

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