Rocuronium bromide intermeidate(LK-8) CAS#: 119302-24-8; ChemWhat Code: 332488
Identification
| Product Name | Rocuronium bromide intermeidate(LK-8) |
| IUPAC Name | [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate |
| Molecular Structure |  |
| CAS Registry Number | 119302-24-8 |
| EINECS Number | No data available |
| MDL Number | MFCD09833552 |
| Beilstein Registry Number | No data available |
| Synonyms | (2β,3α,5α,16β,17β)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane, (2β,3α,5α,16β,17β)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)-3-hydroxy-17-acetoxyandrostane, (2β,3α,5α,16β,17β)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstan-3-ol-17-acetate, 2β-(4-morpholinyl)-16β-(1-pyrrolidinyl)-17β-acetoxy-5α-androstane-3α-ol, 2β-(4-morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstan-3α-ol, 17β-acetate, 2β-(4-morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstan-3α-ol 17β-acetate, 2β-(4-morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstan-3α-ol-17β-acetate |
| Molecular Formula | C29H48N2O4 |
| Molecular Weight | 488.702 |
| InChI | InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1 |
| InChI Key | YBZSVMDKHBRYNB-RIQJFVKASA-N |
| Canonical SMILES | CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)N6CCCC6 |
| Patent Information |
| No data available |
Physical Data
| Appearance | White to off-white crystalline powder |
| Melting Point, °C | Solvent (Melting Point) |
| 160 | |
| 149 – 153 | diethyl ether, hexane |
Spectra
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) | Peak |
| ESI (Electrospray ionisation) | Molecular peak | 489.4 m/z |
Route of Synthesis (ROS)
| Conditions | Yield |
| With triethylamine In 1,2-dichloro-ethane at 80 – 85℃; regioselective reaction; Experimental Procedure A clean and dry four neck round bottom flask was charged with 2-(4-morpholinyl)-16- (pyrrolidin-l-yl)androstane-3,17-diol (50.0 gm), triethyl amine (47.58 ml), p-nitrophenyl acetate (91.04 gm) and dichloroethane (500 ml). The flask was heated to 80 – 85°C and maintained for 7 to 8 hours under HPLC monitoring. The HPLC analysis of the reaction mixture showed 17-acetate (mono) 94 – 95%, diacetate 5 – 6% and 3,17-diol 0.2 – 0.3%. The reaction mixture was quenched in water; followed by work-up to obtain 2-(4- mo holinyl)-16-(pyrrolidin-l-yl)androstane-3,17-diol 17-acetate. Yield – 51.3 gm (94.1%) HPLC Purity – 1) 17-acetate – more than 98% 2) diacetate – upto 2.0% The isolated 17-acetate was further crystallized from acetonitrile to achieve more than 99.5% purity. | 94.1% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation] H400 (50%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (50%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P271, P272, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P333+P313, P337+P313, P363, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | 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 |
| Use Pattern |
| Rocuronium bromide intermeidate(LK-8) CAS#: 119302-24-8 Intermediate for preparing of rocuronioum bromide |
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| Warshel Chemical Ltd | http://www.caming.com/ |
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