1. Primary Information
| English name: | Baricitinib phosphate |
| CAS No.: | 1187595-84-1 |
| Molecular formula: | C16H20N7O6PS |
| Molecular weight: | 469.4 g/mol |
| SMILES: | CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O |
| Structural class: | |
| Other identifiers: |
3-azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)- 3-azetidineacetonitrile, 1-(ethylsulfonyl)-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)-, phosphate (1:1) baricitinib baricitinib phosphate baricitinib phosphate salt |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 99% | 232 | -20℃ | in stock | - |
| Kehua Intelligence | 5mg | 99% | 384 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 99% | 536 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 99% | 960 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | 99% | 1600 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 99% | 2640 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 99% | 10240 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;phosphoric acid
4.2 InChI
InChI=1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)
4.3 InChIKey
FBPOWTFFUBBKBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
4.5 Isomeric SMILES
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