Naltrexone methylbromide CAS#: 73232-52-7; ChemWhat Code: 1117114
Identification
| Product Name | Naltrexone methylbromide |
| IUPAC Name | (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide |
| Molecular Structure |  |
| CAS Registry Number | 73232-52-7 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | methylnaltrexone bromideMNTXmethylnaltrexonerelistorbromomethyl naltrexoneN-Methylnaltrexone bromide |
| Molecular Formula | C21H26BrNO4 |
| Molecular Weight | 436.346 |
| InChI | InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22+;/m1./s1 |
| InChI Key | IFGIYSGOEZJNBE-LHJYHSJWSA-N |
| Canonical SMILES | C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| EP3498694 | NEW BENZAMIDE DERIVATIVES AS PPAR-GAMMA MODULATORS | 2019 |
| WO2019/126730 | CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS | 2019 |
| US2018/230157 | PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES | 2018 |
| WO2018/169373 | PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR | 2018 |
| WO2018/203194 | DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS | 2018 |
Physical Data
| Appearance | White to off-white powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| 262 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 75 |
| Chemical shifts | 1H | CD3OD | |
| Chemical shifts | 13C | CD3OD |
| Description (Mass Spectrometry) |
| spectrum |
| electrospray ionisation (ESI), spectrum |
| LCMS (Liquid chromatography mass spectrometry), Spectrum |
| Tandem mass spectrometry, Spectrum |
| Description (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | 285 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With triethylamine In dichloromethane at -10 – 20℃; for 2h; | 86% |
| With triethylamine In dichloromethane at -10 – 20℃; for 2h; | 86% |
Safety and Hazards
| Pictogram(s) |     |
| Signal | Danger |
| GHS Hazard Statements | H30H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (31.6%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (29.8%): Harmful in contact with skin [Warning Acute toxicity, dermal] H317 (29.8%): May cause an allergic skin reaction [Warning Sensitization, Skin] H332 (29.8%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (29.8%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H400 (66.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 436.346 |
| logP | 1.088 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 66.76 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Pharmaceuticals |
| reducing gut permeability |
| treating Crohn’s disease |
| treating ankylosing spondylitis |
| treating disease or condition associated with increased gut permeability |
| treating graft versus host disease (GVHD) |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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