≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
MK-2894 sodium salt is a potent, selective, orally active and high affinity ( K i =0.56 nM) full antagonist against E prostanoid receptor 4 (EP4 receptor) ( IC 50 =2.5 nM). MK-2894 sodium salt possesses potent anti-inflammatory activity in animal models of pain/inflammation and can be used for the research of arthritis.
In Vivo
MK-2894 sodium salt (oral administration, 20 mg/kg; intravenous injection, 5 mg/kg) exhibits a favorable pharmacokinetic profile in mice, the moderate bioavailability F=21%, and slow to moderate clearance rate (CL=23 mL/min/kg), the volume of distribution (V dss =7.6 L/kg), good elimination half-lives (T 1/2 =15 h) and the maximum concentration reached (C max =1.4 μM) in mice . MK-2894 sodium salt (oral administration, 20 mg/kg; intravenous injection, 5 mg/kg) exhibits a favorable pharmacokinetic profile in SD-rats, the moderate bioavailability F=29%, and slow to moderate clearance rate (CL=9.2 mL/min/kg), the volume of distribution (V dss =2.6 L/kg), good elimination half-lives (T 1/2 =4.5 h) and the maximum concentration reached (C max =4.5 μM) in mice . MK-2894 sodium salt (oral administration, 5 mg/kg; intravenous injection, 1 mg/kg) exhibits a favorable pharmacokinetic profile in dogs, the moderate bioavailability F=32%, and slow to moderate clearance rate (CL =23 mL/min/kg), the volume of distribution (V dss =0.91 L/kg), good elimination half-lives (T 1/2 =8.8 h) and the maximum concentration reached (C max =3.3 μM) in mice . MK-2894 sodium salt (oral administration; 0.1 mg/kg-10 mg/kg; single dose) inhibits the acute carrageenan-induced mechanical hyperalgesia model in SD rats in a dose-dependent manner, it displays a inhibition of pain response when measured at 3 h post subplantar injection of carrageenan . MK-2894 sodium salt (oral administration; 0.1 mg/kg-10 mg/kg;5 days) exhibits potent activity in inhibiting chronic paw swelling, in both the primary paw and the secondary paw, in a dose-dependent manner, the ED 50 value is 0.02 mg/kg/day. The complete inhibition of the secondary paw swelling is at an ED 100 of 0.1 mg/kg/day with a plasma concentration of 4 nM at 24 h after the final dose in an adjuvant-induced arthritis rat model . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
| Canonical Smiles | CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)[O-])CC4=CC=C(C=C4)C(F)(F)F.[Na+] |
|---|---|
| IUPAC Name | sodium;4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoate |
| InChIKey | RQRUUNKVGDVBFV-UHFFFAOYSA-M |
| INCHI | 1S/C25H22F3NO3S.Na/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32;/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32);/q;+1/p-1 |
| Isomeric SMILES | CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)[O-])CC4=CC=C(C=C4)C(F)(F)F.[Na+] |
| Alternate CAS | 1006036-88-9 |
| PubChem CID | 24953972 |
| Molecular Weight | 495.49 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Benzoic acids Thiophene carboxamides Benzoyl derivatives Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid salts Carboxylic acids Organic metal halides Organic oxides Hydrocarbon derivatives Organic sodium salts Organic zwitterions Organofluorides Organonitrogen compounds Organooxygen compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - Alkyl fluoride - Organic nitrogen compound - Organic sodium salt - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 495.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 495.109 Da |
| Monoisotopic Mass | 495.109 Da |
| Topological Polar Surface Area | 97.500 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 731.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
