N-METHYLPIPERIDINE-2-ETHANOL CAS#: 533-15-3; 凯望编码 (ChemWhat Code): 782414
Identification
| 英文名 | N-METHYLPIPERIDINE-2-ETHANOL |
| IUPAC Name | 2-(1-methylpiperidin-2-yl)ethanol |
| 分子结构 |  |
| CAS编号 | 533-15-3 |
| MDL Number | MFCD00673141 |
| 别名 | 2-(1-methylpiperidin-2-yl)ethanol 533-15-3 2-Piperidineethanol, 1-methyl- 1-Methylpiperidine-2-ethanol N-METHYLPIPERIDINE-2-ETHANOL EINECS 208-554-7 NSC 75616 DTXSID90862134 lobelol MFCD00673141 SCHEMBL803674 DTXCID80810942 OVMRRCXDBKEQIU-UHFFFAOYSA-N NSC75616 NSC-75616 STK499941 AKOS005171386 SB41849 2-(1-methylpiperidin-2-yl)ethan-1-ol DS-022273 NS00042977 EN300-62687 G70683 Z139565496 208-554-7 |
| 分子式 | C8H17NO |
| 分子量 | 143.23 |
| InChI | InChI=1S/C8H17NO/c1-9-6-3-2-4-8(9)5-7-10/h8,10H,2-7H2,1H3 |
| InChI Key | OVMRRCXDBKEQIU-UHFFFAOYSA-N |
| Canonical SMILES | CN1CCCCC1CCO |
Physical Data
| Appearance | White powder |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 75 | 0.9 |
| 72 – 73 | 0.5 |
| 105 – 107 | 11 |
| 105 – 107 | 105 – 107 |
| 65 – 68 | 0.1 – 0.3 |
| 77 – 79 | 0.7 |
| 80 | 2 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.984 | 4 | 20 |
| 0.9892 | 4 | 0 |
| 0.977 | 4 | 17.5 |
Spectra
| Description (NMR Spectroscopy) |
| Chemical shifts, Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With lithium aluminium tetrahydride In tetrahydrofuran at 60℃; Experimental Procedure Step 2: Synthesis of 2-(1-methylpiperidin-2-yl)ethan-1-ol (B15-2-3) Add 2-(2-hydroxyethyl)piperidine-1-carboxylate tert-butyl ester (3.4g, 15mmol) in the reaction flask, add 24mLTHF, then add LiAlH4 (3.3g, 89mmol), reflux and stir at 60°C 4h, TLC was used to detect the progress of the reaction. When the reaction was complete, the reaction was quenched by pouring ice water at low temperature. The resulting suspension was filtered with diatomaceous earth. The filtrate was extracted with dichloromethane/water system, the organic phases were combined, and the organic phase was washed with water and brine once, and the organic phase was dried with anhydrous sodium sulfate, concentrated in vacuo, and purified with a silica gel column to obtain the compound intermediate 2-(1-methyl piperidin-2-yl)ethan-1-ol (1.5 g, 71.4%). | 71.4 % |
| With lithium aluminium tetrahydride In tetrahydrofuran at 60℃; Experimental Procedure Step 2: Synthesis of 2-(1-methylpiperidin-2-yl)ethan-1-ol (B15-2-3) Add 2-(2-hydroxyethyl)piperidine-1-carboxylate tert-butyl ester (3.4g, 15mmol) in the reaction flask, add 24mLTHF, then add LiAlH4 (3.3g, 89mmol), reflux and stir at 60°C 4h, TLC was used to detect the progress of the reaction. When the reaction was complete, the reaction was quenched by pouring ice water at low temperature. The resulting suspension was filtered with diatomaceous earth. The filtrate was extracted with dichloromethane/water system, the organic phases were combined, and the organic phase was washed with water and brine once, and the organic phase was dried with anhydrous sodium sulfate, concentrated in vacuo, and purified with a silica gel column to obtain the compound intermediate 2-(1-methyl piperidin-2-yl)ethan-1-ol (1.5 g, 71.4%). | 71.4 % |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Source: European Chemicals Agency (ECHA)
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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 room temperature away from light |
| Storage | Under room temperature away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 143.229 |
| logP | 0.613 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 23.47 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| N-METHYLPIPERIDINE-2-ETHANOL CAS#: 533-15-3 3-Aminopyridine CAS#: 462-08-8 commonly used in pharmaceutical intermediates. |
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