HuagongsheHuagongshe Chemistry Print Report · For research reference only
2Alpha,3alpha-epoxy-16beta-(1-pyrrolidinyl)-5alpha-androstan-17beta-OL
2a,3a-Epoxy-16β-(1-pyrrolidinyl)-5a-androstan-17β-ol · Rocuronium intermediate 6 · Rocuronium Bromide Impurity 6 · RocuroniuM BroMide InterMediate VI · 2,3-epoxy-16-(1-pyrrolidinyl)- Androstan-17-ol · Androstan-17-ol, 2,3-epoxy-16-(1-pyrrolidinyl) · 2A,3A-EPOXY-16B-(1-PYRROLIDINYL)-5A-ANDROSTAN-17B-OL · 2,3-Epoxy-1H-cyclopenta[a]phenanthrene,androstan-17-ol
Identifiers & Physical Properties
| CAS No. | 119302-19-1 |
|---|---|
| Molecular formula | C23H37NO2 |
| Average molar mass | 359.5 g/mol |
| Monoisotopic mass | 359.28242942 g/mol |
| SMILES | C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCC3)C[C@@H]12 |
| InChIKey | OPYVYACKKDTREB-NXECLLCESA-N |
| PubChem CID | 16063872 |
| EC No. | 601-593-4 |
| DTXSID | DTXSID201174294 |
Chemical & Physical Properties
| XLogP | 4.4 |
|---|---|
| Topological polar surface area | 36 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 26 |
| Formal charge | 0 |
| Complexity | 589 |
| Boiling point | 469.6±45.0 °C(Predicted) |
| Density | 1.143 |
| Vapor pressure | 0.037Pa at 20℃ |
| Solubility | Chloroform (Slightly), Methanol (Slightly) |
| Physical state | Powder |
| pKa (acidity coefficient) | 14.73±0.70(Predicted) |
| LogP (partition coefficient) | 2.9 at 19.5℃ |
| Surface tension | 62.8mN/m at 1g/L and 20℃ |
| FDA UNII | QY44AP6HZH |
| GHS pictogram | GHS07,GHS05,GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H372-H317-H318-H341 |
| GHS precautionary statements | P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P264-P270-P314-P501 |
| REACH registrations | Inactive |
Safety & Regulations
| GHS classification | DangerH301 (85%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 20 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | REACH registered substance: 2,3-Epoxy-1H-cyclopenta[a]phenanthrene,androstan-17-ol (EC: 601-593-4) |
| Hazard Classes and Categories | Acute Tox. 3 (85%) |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS05,GHS06 |
| GHS hazard statements | H301-H372-H317-H318-H341 |
| REACH registrations | Inactive |
| GHS precautionary statements | P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P264-P270-P314-P501 |
Applications & Uses
Uses
(2a,3a,5a,16b,17b)-2,3-Epoxy-16-(1-pyrrolidinyl)androstan-17-ol is used in the synthesis of rocuronium bromide (R639500), which acts as a neuromuscular blocking agent.