1. Primary Information
| English name: | Carbasalate calcium |
| CAS No.: | 5749-67-7 |
| Molecular formula: | C19H18CAN2O9 |
| Molecular weight: | 458.4 g/mol |
| SMILES: | CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2] |
| Structural class: | |
| Other identifiers: |
calcium acetylsalicylate complex with urea calcium acetylsalicylic carbamidate calcium carbasalate calurin carbaspirin calcium |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | HPLC≥98% | 192 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 25g | 95% | 76 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 100g | 95% | 192 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 500g | 95% | 608 | -20℃，充氮保存 | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
calcium;2-acetyloxybenzoate;urea
4.2 InChI
InChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2
4.3 InChIKey
VYMUGTALCSPLDM-UHFFFAOYSA-L
4.4 Canonical SMILES
CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
-- No 3D model data available --
