(R)-(+)-N,N-DIMETHYL-1-FERROCENYLETHYLAMINE CAS#: 31886-58-5; ChemWhat Code: 35847
Identification
| Product Name | (R)-(+)-N,N-DIMETHYL-1-FERROCENYLETHYLAMINE |
| IUPAC Name | (R)-1-ferrocenyl ethyldimethylamine |
| Molecular Structure |  |
| CAS Registry Number | 31886-58-5 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | (R)-N,N-dimethyl-1-ferrocenylethylamine(R)-Ugi’s amine(R)-1-(N,N-dimethylamino)ethylferrocene(R)-ugi’s amine(R)-1-ferrocenyl ethyldimethylamine(R)-[1-(dimethylamino)ethyl]ferrocene |
| Molecular Formula | C14H19FeN |
| Molecular Weight | 257.152 |
| InChI | InChI=1S/C9H14N.C5H5.Fe/c1-8(10(2)3)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,1-3H3;1-5H;/q2*-1;+2/t8-;;/m1../s1 |
| InChI Key | UNMQCGHIBZALKM-YCBDHFTFSA-N |
| Canonical SMILES | C[C@H]([c-]1cccc1)N(C)C.[cH-]1cccc1.[Fe+2] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN114085250 | Preparation of P-chiral phosphine-oxazoline ligand metal complex catalyst containing Ugi’s amine block and application thereof | 2022 |
| US2020/165283 | PROCESS | 2020 |
Physical Data
| Appearance | Brown liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 100 |
| 1H | CCl4 | ||
| Linewidth of NMR absorption | 1H | chloroform-d1, chloroform |
| Description (Mass Spectrometry) |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum |
| MALDI (Matrix assisted laser desorption ionization), time-of-flight mass spectra (TOFMS), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: (R)-N,N-dimethyl-1-ferrocenylethylamine With sec.-butyllithium In diethyl ether at 20℃; for 2h; Inert atmosphere; Stage #2: chloro-diphenylphosphine In diethyl ether for 4h; Reflux; Inert atmosphere; | 87.4% |
| Stage #1: (R)-N,N-dimethyl-1-ferrocenylethylamine With n-butyllithium In diethyl ether at 25℃; for 1h; Inert atmosphere; Stage #2: chloro-diphenylphosphine at 25℃; for 12h; | 76% |
| With t-BuLi In diethyl ether; n-Pentane inert atm.; soln. of t-BuLi (1.1 equiv.) in pentane was slowly added to soln. of Fe complex in Et2O at -78°C; mixt. was warmed to room temp. and stirred for 1 h; ClPPh2 (2 equiv.) was added at 0°C; refluxed for 2 h; aq. NaHCO3 slowly added with cooling in ice bath; extd. (Et2O); combinedorg. layers washed (H2O); dried (MgSO4); concd. (vac.); chromd. (silica , hexane/EtOAc, 5/1); recrystd. (EtOH); | 69% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| 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 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 257.159 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 3.24 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| (R)-(+)-N,N-DIMETHYL-1-FERROCENYLETHYLAMINE CAS#: 31886-58-5 used as an intermediate for ferrocene. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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