1. Primary Information
| English name: | (R)-Methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate fumarate |
| CAS No.: | 126766-43-6 |
| Molecular formula: | C23H29Cl2N3O7 |
| Molecular weight: | 530.4 g/mol |
| SMILES: | COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=CC(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
1-((3,4-dichlorophenyl)acetyl)-4-acetyl-2-(1-pyrrolidinylmethyl)piperazine GR 103545 GR 85571 GR 89696 GR 89696, (R)-isomer, (E)-2-butenedioate (1:1) |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 512 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 832 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 1664 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 5120 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-but-2-enedioic acid;methyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
4.2 InChI
InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m1./s1
4.3 InChIKey
ABTNETSDXZBJTE-WMQZXYHMSA-N
4.4 Canonical SMILES
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=CC(=O)O)C(=O)O
4.5 Isomeric SMILES
COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=C/C(=O)O)\C(=O)O
