HuagongsheHuagongshe Chemistry Print Report · For research reference only
2beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol 17-acetate
2-β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5a-androstan-3a,17β-diol-17-acetate · LK-8 · Rocuronium EP Impurity A · Rocuronium intermediate 8 · RocuroniuM interMediate D · Rocuronium Bromide Impurity I · Rocuronium bromide EP Impurity A · Rocuronium Bromide Intermediate 8
Identifiers & Physical Properties
| CAS No. | 119302-24-8 |
|---|---|
| Molecular formula | C29H48N2O4 |
| Average molar mass | 488.7 g/mol |
| Monoisotopic mass | 488.36140802 g/mol |
| SMILES | CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C |
| InChIKey | YBZSVMDKHBRYNB-RIQJFVKASA-N |
| PubChem CID | 16064933 |
| EC No. | 601-596-0 |
| DTXSID | DTXSID601035727 |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 62.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 4 |
| Heavy atoms | 35 |
| Formal charge | 0 |
| Complexity | 796 |
| Melting point | 152-156°C |
| Boiling point | 574.1±50.0 °C(Predicted) |
| Density | 1.17 |
| Vapor pressure | 0Pa at 25℃ |
| Storage conditions | 2-8°C |
| Solubility | Chloroform (Slightly), DMSO (Slightly, Heated), Methanol (Slightly) |
| Physical state | Solid |
| pKa (acidity coefficient) | 14.85±0.70(Predicted) |
| Color | White to Light Brown |
| InChIKey | YBZSVMDKHBRYNB-MRKRSBMYNA-N |
| SMILES | [C@]12(C)CC[C@]3([C@@]([H])(CC[C@@]4([H])C[C@H](O)[C@@H](N5CCOCC5)C[C@]34C)[C@]1([H])C[C@H](N1CCCC1)[C@@H]2OC(C)=O)[H] |&1:0,4,5,9,12,14,22,24,27,33,r| |
| LogP (partition coefficient) | 3.9 at 22℃ and pH12 |
| FDA UNII | TA73HT9XMF |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315 |
| GHS precautionary statements | P264-P280-P302+P352-P332+P313-P362+P364 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | REACH registered substance: (2β,3α,5α,16β,17β)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane (EC: 601-596-0) |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315 |
| REACH registrations | Active |
| GHS precautionary statements | P264-P280-P302+P352-P332+P313-P362+P364 |
Applications & Uses
Uses
(2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane is used in the synthesis of the neuromuscular blocking agent rocuronium bromide.