Dabigatran-13C6 is an isotopically labeled form of dabigatran, with six carbon-13 isotopes incorporated into its molecular structure. This high-purity compound is crucial for advanced research in pharmacology, particularly in the study of anticoagulants, drug metabolism, and pharmacokinetics. Dabigatran is a direct thrombin inhibitor used to prevent blood clots in various medical conditions. The carbon-13 labeling in Dabigatran-13C6 allows for precise tracking and quantification in biological systems, enhancing the accuracy of mass spectrometric analyses. This compound is particularly valuable for studying the metabolic pathways, bioavailability, and efficacy of dabigatran, making it an essential tool for researchers involved in drug development, therapeutic monitoring, and the optimization of anticoagulant therapies.
| Catalog Number | C000119 |
| CAS Number | 1210608-88-0 |
| Synonyms | N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine-13C6; BIBR 953-13C6; BIBR 953ZW-13C6 |
| Molecular Formula | C₁₉¹³C₆H₂₅N₇O₃ |
| Purity | 95% |
| Solubility | Aqueous Acid (Slightly) |
| Appearance | White to Off-White Solid |
| Storage | 4°C, Inert atmosphere |
| IUPAC Name | 3-[[2-[[(4-carbamimidoyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid |
| InChI | InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)/i5+1,6+1,8+1,9+1,16+1,18+1 |
| InChIKey | YBSJFWOBGCMAKL-WLDHFFRPSA-N |
| SMILES | CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CN[13C]4=[13CH][13CH]=[13C]([13CH]=[13CH]4)C(=N)N |
