1. Primary Information
| English name: | Cyclohexanamine (2S,3S,4S,5R,6S)-6-((5-bromo-4-chloro-1H-indol-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate |
| CAS No.: | 114162-64-0 |
| Molecular formula: | C20H26BRClN2O7 |
| Molecular weight: | 521.8 g/mol |
| SMILES: | C1CCC(CC1)N.C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)Cl)Br |
| Structural class: | |
| Other identifiers: |
5-bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt 5-bromo-4-chloro-3-indolylglucuronide BCI-3 Glud |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 25mg | 98% | 144 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 416 | -20℃ | in stock | - |
| Kehua Intelligence | 500mg | 98% | 1024 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 1760 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine
4.2 InChI
InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
4.3 InChIKey
JXCKZXHCJOVIAV-CYRSAHDMSA-N
4.4 Canonical SMILES
C1CCC(CC1)N.C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)Cl)Br
4.5 Isomeric SMILES
C1CCC(CC1)N.C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br
