1. Primary Information
| English name: | KAD-1229-d8 Calcium Hydrate |
| CAS No.: | 1346603-13-1 |
| Molecular formula: | C19H27NO4 |
| Molecular weight: | 341.5 g/mol |
| SMILES: | C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)O.O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 4080 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-deuterio-2-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-4-oxobutanoic acid;hydrate
4.2 InChI
InChI=1S/C19H25NO3.H2O/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);1H2/t15-,16+,17-;/m0./s1/i1D,2D,3D,6D,7D,10D2,17D;
4.3 InChIKey
YBMPTCIINXDDNF-IGMUIECFSA-N
4.4 Canonical SMILES
C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)O.O
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[C@@]([2H])(CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)[2H])[2H].O
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 --
