1. Primary Information
| English name: | Orteronel |
| CAS No.: | 566939-85-3 |
| Molecular formula: | C18H17N3O2 |
| Molecular weight: | 307.3 g/mol |
| SMILES: | CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O |
| Structural class: | |
| Other identifiers: |
6-((7S)-7-hydroxy-6,7-dihydro-5H-pyrrolo(1,2-c)imidazol-7-yl)-N-methyl-2-naphthamide orteronel TAK-700 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 99% | 736 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 99% | 1280 | -20℃ | in stock | - |
| Kehua Intelligence | 50mg | 99% | 3680 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
4.2 InChI
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
4.3 InChIKey
OZPFIJIOIVJZMN-SFHVURJKSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O
4.5 Isomeric SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@]3(CCN4C3=CN=C4)O
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
