1. Primary Information
| English name: | Tianeptine Metabolite MC5-d4 Sodium Salt |
| CAS No.: | 1330171-36-2 |
| Molecular formula: | C19H20ClN2NAO4S |
| Molecular weight: | 434.9 g/mol |
| SMILES: | CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCC(=O)[O-].[Na+] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 2720 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
sodium;5-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-3,3,4,4-tetradeuteriopentanoate
4.2 InChI
InChI=1S/C19H21ClN2O4S.Na/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26;/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24);/q;+1/p-1/i4D2,5D2;
4.3 InChIKey
GBYSEZGRQUELJJ-HGFPCDIYSA-M
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCC(=O)[O-].[Na+]
4.5 Isomeric SMILES
[2H]C([2H])(CC(=O)[O-])C([2H])([2H])CNC1C2=C(C=C(C=C2)Cl)S(=O)(=O)N(C3=CC=CC=C13)C.[Na+]
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 --
