1. Primary Information
| English name: | (R)-5-Chloro-2-(5-methyl-1,4-diazepan-1-yl)benzo[d]oxazole (2S,3S)-2,3-bis(benzoyloxy)succinate |
| CAS No.: | 1276666-14-8 |
| Molecular formula: | C31H30ClN3O9 |
| Molecular weight: | 624.0 g/mol |
| SMILES: | CC1CCN(CCN1)C2=NC3=C(O2)C=CC(=C3)Cl.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1g | 98% | 7760 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
4.2 InChI
InChI=1S/C18H14O8.C13H16ClN3O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h1-10,13-14H,(H,19,20)(H,21,22);2-3,8-9,15H,4-7H2,1H3/t13-,14-;9-/m01/s1
4.3 InChIKey
OSFQCLZNGBBZSC-WYELKWRUSA-N
4.4 Canonical SMILES
CC1CCN(CCN1)C2=NC3=C(O2)C=CC(=C3)Cl.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
4.5 Isomeric SMILES
C[C@@H]1CCN(CCN1)C2=NC3=C(O2)C=CC(=C3)Cl.C1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
