3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane bromide monohydrate CAS#: 66985-17-9; 凯望编码 (ChemWhat Code): 44111
Identification
| 英文名 | 3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane bromide monohydrate |
| IUPAC Name | [(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate |
| 分子结构 |  |
| CAS编号 | 66985-17-9 |
| EINECS Number | 244-873-8 |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | ipratropium bromide monohydrate |
| 分子式 | C20H32BrNO4 |
| 分子量 | 430.383 |
| InChI | InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21?;; |
| InChI Key | KEWHKYJURDBRMN-XSAPEOHZSA-M |
| Canonical SMILES | CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC@@Hc1ccccc1)C2.O.[Br-] |
| Patent Information |
| No data available |
Physical Data
| Appearance | White or almost white, crystalline powder |
| Solubility | Soluble in water |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Density, g·cm-3 | Measurement Temperature, °C | Type (Density) |
| 1.362 | 19.84 | crystallographic |
| 1.2 | 4 | -190 |
| 1.24 |
Spectra
| No data available |
Route of Synthesis (ROS)
| No data available |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (93.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P317, P330, P337+P317, 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 | Store in cool place, keep container tightly closed in a dry and well-ventilated place. |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 430.382 |
| logP | 2.903 |
| HBA | 4 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 46.53 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Ipratropium bromide is a classic anticholinergic bronchodilator, primarily used in the treatment of respiratory diseases. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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