1. Primary Information
| English name: | (S)-1-amino-3-methyl-4,5-dihydro-1H-benzo[d]azepin-2(3H)-one (2R,3R)-2,3-bis(4-methylbenzoyloxy)succinate |
| CAS No.: | 425386-58-9 |
| Molecular formula: | C31H32N2O9 |
| Molecular weight: | 576.6 g/mol |
| SMILES: | CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN1CCC2=CC=CC=C2C(C1=O)N |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 960 | -20℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 1440 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 3040 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
4.2 InChI
InChI=1S/C20H18O8.C11H14N2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-13-7-6-8-4-2-3-5-9(8)10(12)11(13)14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2-5,10H,6-7,12H2,1H3/t15-,16-;10-/m10/s1
4.3 InChIKey
OKIUTGMRNOGDFF-VZOQACJPSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN1CCC2=CC=CC=C2C(C1=O)N
4.5 Isomeric SMILES
CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O.CN1CCC2=CC=CC=C2[C@@H](C1=O)N
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 --
