Aceclofenac
CAS Number: 89796-99-6
Molecular Mass: 354.2 g/mol
Formula: C16H13Cl2NO4
Smiles: O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Synonymes:
Aceclofenac, 89796-99-6, Aceclofenaco, Aceclofenacum, Aceclofenac betadex, Clanza, DTXSID7045522, RPK779R03H, CHEBI:31159, Airtal, 2-[(2,6-dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester, DTXCID5025522, 2-((2,6-Dichlorophenyl)amino)benzeneacetic acid carboxymethyl ester, 2-((2,6-dichlorophenyl)amino)phenylacetoxyacetic acid, 2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetic acid, Biofenac, Glycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate Ester, 2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid, 2-[(2',6'-dichlorophenyl)amino]phenylacetoxyacetic acid, Beofenac, Aital, Airtal Difucrem, Falcol Difucrem, Gerbin Difucrem, 2-((2',6'-dichlorophenyl)amino)phenylacetoxyacetic acid, glycolic acid (o-(2,6-dichloroanilino)phenyl)acetate ester, 2-((2-(2-((2,6-dichlorophenyl)amino)phenyl)acetyl)oxy)acetic acid, RefChem:5506, M01AB16, M02AA25, 641-844-5, 2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acid, 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid, MFCD00864296, NCGC00016957-01, Glycolic acid, (o-(2,6-dichloroanilino)phenyl)acetate (ester), CAS-89796-99-6, Aceclofenac-d4,13C2, Aceclofenacum [Latin], Aceclofenac-d4,13C2(major), Aceclofenaco [Spanish], 2-(2-(2-(2,6-dichlorophenylamino)phenyl)acetoxy)acetic acid, Hifenac, Tresquim, Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, carboxymethyl ester, SMR000718629, SR-01000802972, Aceclofenac [INN:BAN], BRN 4884476, UNII-RPK779R03H, Cincofen, [({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid, Airtal, , Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, carboxymethyl ester, Gerbin, , (2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetoxy)acetic acid, MNIPYSSQXLZQLJ-UHFFFAOYSA-N, Prestwick_772, 2-(o-(2,6-Dichloranilino)phenylacetoxy)essigsaeure, PR-82/3, Aceclofenac (Standard), Aceclofenac (JAN/INN), ACECLOFENAC [MI], Prestwick0_000175, Prestwick1_000175, Prestwick2_000175, Prestwick3_000175, ACECLOFENAC [INN], ACECLOFENAC [JAN], ACECLOFENAC [MART.], SCHEMBL25734, ACECLOFENAC [WHO-DD], BSPBio_000069, MLS001032069, MLS001304028, MLS002154226, CHEMBL93645, SPBio_001990, 2-[2-(2,6-Dichloroanilino)phenylacetoxy]acetic Acid, BPBio1_000077, orb1308666, orb3139244, Aceclofenac - Bio-X trade mark, SCHEMBL29364020, Aceclofenac, >=98% (HPLC), HY-B0634R, ACECLOFENAC [EP MONOGRAPH], GLXC-01656, HMS1568D11, HMS2090G07, HMS2095D11, HMS2231B03, HMS3371A10, HMS3712D11, HMS3873I03, HMS5083P10, HY-B0634, MSK10353, VWC01963, Tox21_110710, ACECLOFENAC BETADEX [WHO-DD], BBL010788, BDBM50109016, EBC-26705, s4835, STK594349, AKOS005516194, Tox21_110710_1, AB07468, AC-5282, Aceclofenac 1.0 mg/ml in Acetonitrile, Aceclofenac for peak identification CRS, CCG-213835, DB06736, FA09391, KS-5033, NCGC00016957-02, NCGC00016957-03, NCGC00016957-05, BA164135, Aceclofenac 100 microg/mL in Acetonitrile, A2484, NS00000078, D01545, EN300-7361916, F822221, Q481757, 2-(2,6-dichlorophenylamine)phenylacetoxyacetic acid, SR-01000802972-2, SR-01000802972-3, BRD-K68538666-001-03-2, BRD-K68538666-001-12-3, ({[2-(2,6-Dichloroanilino)phenyl]acetyl}oxy)acetic acid, 2-[[2[2[(2,6-Dichlorophenyl)Amino]Phenyl]Acetyl]Oxy]Acetic Acid, 2-({2-[2-(2,6-DICHLOROANILINO)PHENYL]ACETYL}OXY)ACETIC ACID, Aceclofenac for peak identification, European Pharmacopoeia (EP) Reference Standard
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Octanol | 293.15 | - | 18.17 | [409] |
| 1-Octanol | 298.15 | - | 24.4 | [409] |
| 1-Octanol | 303.15 | - | 33.02 | [409] |
| 1-Octanol | 308.15 | - | 45.41 | [409] |
| 1-Octanol | 313.15 | - | 59.69 | [409] |
| Acetone | 293.35 | - | 271.0 | [408] |
| Acetone | 298.95 | - | 309.4 | [408] |
| Acetone | 303.15 | - | 345.4 | [408] |
| Acetone | 308.25 | - | 391.0 | [408] |
| Acetone | 314.15 | - | 451.9 | [408] |
| Acetone | 318.55 | - | 503.8 | [408] |
| Acetone | 323.25 | - | 564.2 | [408] |
| Ethanol | 293.85 | - | 52.18 | [408] |
| Ethanol | 301.95 | - | 78.19 | [408] |
| Ethanol | 302.85 | - | 82.49 | [408] |
| Ethanol | 308.15 | - | 105.8 | [408] |
| Ethanol | 313.95 | - | 145.6 | [408] |
| Ethanol | 318.75 | - | 186.4 | [408] |
| Ethanol | 323.35 | - | 240.1 | [408] |
| Ethanol | 328.45 | - | 312.9 | [408] |
| Ethanol | 333.25 | - | 426.1 | [408] |
| Ethanol | 337.95 | - | 572.7 | [408] |
| Ethyl acetate | 293.55 | - | 112.9 | [408] |
| Ethyl acetate | 298.25 | - | 126.6 | [408] |
| Ethyl acetate | 304.05 | - | 149.4 | [408] |
| Ethyl acetate | 307.95 | - | 167.2 | [408] |
| Ethyl acetate | 313.35 | - | 197.8 | [408] |
| Ethyl acetate | 318.45 | - | 226.3 | [408] |
| Ethyl acetate | 322.95 | - | 254.8 | [408] |
| Ethyl acetate | 328.55 | - | 301.4 | [408] |
| Ethyl acetate | 332.75 | - | 338.9 | [408] |
| Ethyl acetate | 338.25 | - | 397.2 | [408] |
| Hexane | 293.15 | - | 0.03388 | [409] |
| Hexane | 298.15 | - | 0.04683 | [409] |
| Hexane | 303.15 | - | 0.0641 | [409] |
| Hexane | 308.15 | - | 0.08837 | [409] |
| Hexane | 313.15 | - | 0.1201 | [409] |
| Isopropanol | 293.75 | - | 27.79 | [408] |
| Isopropanol | 298.65 | - | 32.21 | [408] |
| Isopropanol | 303.05 | - | 38.0 | [408] |
| Isopropanol | 307.95 | - | 44.65 | [408] |
| Isopropanol | 312.35 | - | 52.99 | [408] |
| Isopropanol | 317.65 | - | 64.97 | [408] |
| Isopropanol | 322.75 | - | 79.71 | [408] |
| Isopropanol | 328.55 | - | 101.5 | [408] |
| Isopropanol | 333.25 | - | 125.0 | [408] |
| Isopropanol | 338.05 | - | 160.4 | [408] |
| Methanol | 294.25 | - | 71.22 | [408] |
| Methanol | 299.05 | - | 89.92 | [408] |
| Methanol | 303.25 | - | 114.0 | [408] |
| Methanol | 308.75 | - | 148.0 | [408] |
| Methanol | 313.15 | - | 191.4 | [408] |
| Methanol | 317.95 | - | 246.1 | [408] |
| Methanol | 323.65 | - | 337.8 | [408] |
| Methanol | 328.65 | - | 459.0 | [408] |
| Methanol | 333.25 | - | 615.4 | [408] |
| Toluene | 298.15 | - | 1.43 | [408] |
| Toluene | 303.35 | - | 1.81 | [408] |
| Toluene | 308.15 | - | 2.13 | [408] |
| Toluene | 313.55 | - | 2.9 | [408] |
| Toluene | 317.85 | - | 3.604 | [408] |
| Toluene | 323.05 | - | 5.17 | [408] |
| Toluene | 327.55 | - | 7.203 | [408] |
| Toluene | 334.75 | - | 14.13 | [408] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 2006.0165 |
| PMI2 | 2486.3105 |
| PMI3 | 3326.8064 |
| NPR1 | 0.6030 |
| NPR2 | 0.7474 |
| RadiusOfGyration | 3.3224 |
| InertialShapeFactor | 0.0004 |
| Eccentricity | 0.7978 |
| Asphericity | 0.0877 |
| SpherocityIndex | 0.3464 |
| PBF | 1.0063 |