N,N-Dimethylpropionamide CAS#: 758-96-3; 凯望编码 (ChemWhat Code): 24518
Identification
| 英文名 | N,N-Dimethylpropionamide |
| IUPAC Name | N,N-dimethylpropanamide |
| 分子结构 |  |
| CAS编号 | 758-96-3 |
| EINECS Number | 212-064-9 |
| MDL Number | MFCD00009301 |
| Beilstein Registry Number | No data available |
| 别名 | N,N-dimethyl-propanamideN,N-Dimethylpropionamide |
| 分子式 | C5H11NO |
| 分子量 | 101.147 |
| InChI | InChI=1S/C5H11NO/c1-4-5(7)6(2)3/h4H2,1-3H3 |
| InChI Key | MBHINSULENHCMF-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)N(C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN112299938 | Method for preparing amine compound by reducing amide compound | 2021 |
| JP2018/203694 | N, N – disubstituted α, β – unsaturated carboxylic acid amide of (by machine translation) | 2018 |
| WO2015/67524 | COMPOSITION COMPRISING A PESTICIDE AND AMIDE | 2015 |
| US2013/331387 | HETEROARYL DERIVATIVES AS ALPHA7 NACHR MODULATORS | 2013 |
Physical Data
| Appearance | Colorless transparent liquid |
| Solubility | No data available |
| Flash Point | 62.2±0.0 °C |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| -45 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 176 | |
| 58 – 61 | 12 |
| 55.3 – 56.3 | 4.5 |
| 175 | 760 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4402 | 589 | 20 |
| 1.4376 | 589 | 25 |
| 1.4372 | 589 | 23.5 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.92116 | 24.99 | |
| 0.92013 | 25 | |
| 0.9269 | 4 | 20 |
| 0.9429 | 4 | 0 |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Further physical properties of the adsorbed molecule | H2O, air |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 25 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 25 | 100 |
| Chemical shifts, Spectrum | 1H | benzene-d6 | 400.1 | |
| Chemical shifts, Spectrum | 13C | benzene-d6 | 100.6 | |
| Chemical shifts | 1H | d(4)-methanol | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | neat (no solvent) |
| Bands | neat liquid |
| Bands | water-d2 |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| APCI (atmospheric pressure chemical ionization), IT (ion trap), Spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | gas | Remark: 298-363 K |
| Absorption cross-section | Remark: 323-363 K |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: N,N-dimethyl-propanamide With [κ2-{Ph2P(Se)NC9H6N}Al(Me)2]; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane at 20℃; for 12h; Schlenk technique; Glovebox; Stage #2: With hydrogenchloride In water chemoselective reaction; | 94% |
| Stage #1: N,N-dimethyl-propanamide With bis(cyclopentadienyl)dihydrozirconium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane at 20℃; under 760.051 Torr; for 12h; Inert atmosphere; Stage #2: With hydrogenchloride In diethyl ether Inert atmosphere; | 87% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P264, P270, P301+P312, P330, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
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 |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 101.148 |
| logP | 0.105 |
| HBA | 2 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.31 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| N,N-Dimethylpropionamide CAS#: 758-96-3 polar aprotic solvent for intermediate stage of synthesis of pramipexole |
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认证生产商 | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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其他供应商 | |
| Watson International Limited | 访问Watson官网 |
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