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Aceclofenac

  • Name Aceclofenac
  • EINECS641-844-5
  • CAS No. 89796-99-6
  • Density1.455 g/cm3
  • PSA75.63000
  • LogP3.98030
  • Solubility32mg/L(32 oC)
  • Melting Point149-153 °C
  • FormulaC16H13Cl2NO4
  • Boiling Point486 °C at 760 mmHg
  • Molecular Weight354.19
  • Flash Point247.7 °C
  • Transport InformationN/A
  • AppearanceWhite crystalline solid
  • Safety26-45-60-61
  • Risk Codes25-36-50/53
  • Molecular Structure
    Molecular Structure of 89796-99-6 (Aceclofenac)
  • Hazard SymbolsT,N
  • SynonymsT,N
  • Article Data9

Aceclofenac Synthetic route

139272-68-7

2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid tert-butyl ester

89796-99-6

aceclofenac

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With hydrogen; palladium on activated charcoal
15307-79-6

diclofenac sodium

89796-99-6

aceclofenac

Conditions
ConditionsYield
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
ConditionsYield
With simulated intestinalfluid In methanol at 37℃; pH=7.4; Reagent/catalyst; pH-value; Solvent;
66-71-7

1,10-Phenanthroline

zirconyl nitrate

89796-99-6

aceclofenac

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

Conditions
ConditionsYield
With potassium hydroxide In acetone for 8h; Reflux;89.35%
89796-99-6

aceclofenac

A

C16H13Cl2NO5

B

C14H11Cl2NO3

C

15307-78-5

2-[(2,6-dichlorophenyl)amino]phenylacetic acid methyl ester

Conditions
ConditionsYield
In methanol at 20℃; for 6h; UV-irradiation;A 7%
B 5%
C 88%
66-71-7

1,10-Phenanthroline

6046-93-1

copper(II) acetate monohydrate

89796-99-6

aceclofenac

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

Conditions
ConditionsYield
With potassium hydroxide In acetone for 8h; Reflux;80.04%
66-71-7

1,10-Phenanthroline

6018-89-9

nickel(II) acetate tetrahydrate

89796-99-6

aceclofenac

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

Conditions
ConditionsYield
With potassium hydroxide In acetone for 8h; Reflux;78.08%
66-71-7

1,10-Phenanthroline

lanthanide(III)chloride heptahydrate

89796-99-6

aceclofenac

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

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

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.

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