| Chemical & Physical Properties | |
|---|---|
| CAS Number | 121662-14-4 |
| Catalog No. | 2A-9060312 |
| Chinese Name | 2-(4-异丁基苯基)(3,3,3-2H3)丙酸 |
| Synonyms | Ibuprofen-d3; 2-(4-Isobutylphenyl)(3,3,3-H)propanoic acid; rac Ibuprofen-d3 |
| Molecular Formula | C13H15D3O2 |
| Molecular Weight | 209.30 |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 319.6±11.0 °C at 760 mmHg |
| Melting Point | 69-71ºC |
| Appearance | liquid |
| Storage Condition | -20°C Freezer |
| Application | Ibuprofen D3 is a deuterated version of Ibuprofen. Ibuprofen is an inhibitor of COX-1 and COX-2 with IC50 of 13 μM and 370 μM respectively. |
| PubChem ID | 329815305 |
| MDL Number | MFCD06658737 |
| SMILES | CC(C)CC1=CC=C(C(C([2H])([2H])[2H])C(O)=O)C=C1 |
| InChI | 1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3 |
| InChI Key | HEFNNWSXXWATRW-HPRDVNIFSA-N |
| NACRES Code | NA.24 |
| UNSPSC | 41116107 |
| MSDS | msds/60312_1_121662_14_4.pdf |
| Bioactivity | Ibuprofen D3 is a deuterium labeled Ibuprofen. Ibuprofen is a COX-1 and COX-2 inhibitor with IC50s of 13 μM and 370 μM[1]. Related Catalog Research Areas >> Inflammation/Immunology Signaling Pathways >> Immunology/Inflammation >> COX References [1]. Noreen Y, et al. Development of a radiochemical cyclooxygenase-1 and -2 in vitro assay for identification of natural products as inhibitors of prostaglandin biosynthesis. J Nat Prod. 1998 Jan;61(1):2-7. Chemical & Physical Properties Density 1.0±0.1 g/cm3 Boiling Point 319.6±11.0 °C at 760 mmHg Melting Point 69-71ºC Molecular Formula C13H15D3O2 Molecular Weight 209.299 Flash Point 216.7±14.4 °C Exact Mass 209.149506 PSA 37.30000 LogP 3.72 Vapour Pressure 0.0±0.7 mmHg at 25°C Index of Refraction 1.519 InChIKey HEFNNWSXXWATRW-HPRDVNIFSA-N SMILES CC(C)Cc1ccc(C(C)C(=O)O)cc1 Storage condition -20°C Freezer |
| Use of | Ibuprofen D3 is a deuterium labeled Ibuprofen. Ibuprofen is a COX-1 and COX-2 inhibitor with IC50s of 13 μM and 370 μM[1]. Properties Name 3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid Synonym More Synonyms Biological Activity Description Ibuprofen D3 is a deuterium labeled Ibuprofen. Ibuprofen is a COX-1 and COX-2 inhibitor with IC50s of 13 μM and 370 μM[1]. Related Catalog Research Areas >> Inflammation/Immunology Signaling Pathways >> Immunology/Inflammation >> COX References [1]. Noreen Y, et al. Development of a radiochemical cyclooxygenase-1 and -2 in vitro assay for identification of natural products as inhibitors of prostaglandin biosynthesis. J Nat Prod. 1998 Jan;61(1):2-7. Chemical & Physical Properties Molecular Formula C13H15D3O2 Exact Mass 209.149506 PSA 37.30000 Index of Refraction 1.519 InChIKey HEFNNWSXXWATRW-HPRDVNIFSA-N |
| Transport Info | Product name: rac-ibuprofen-d3 |
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