1. Primary Information
| English name: | 1-Cyclopropyl-6,8-difluoro-7-((4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride |
| CAS No.: | 151282-23-4 |
| Molecular formula: | C20H22ClF2N3O3 |
| Molecular weight: | 425.9 g/mol |
| SMILES: | C1CC2CN(CC2NC1)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 95% | 800 | 2-8℃，避光 | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
Coming soon
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
4.2 InChI
InChI=1S/C20H21F2N3O3.ClH/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24;/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28);1H/t10-,15+;/m0./s1
4.3 InChIKey
SMYPVKHVMMUVNK-OEQYQXMYSA-N
4.4 Canonical SMILES
C1CC2CN(CC2NC1)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl
4.5 Isomeric SMILES
C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl
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 --
