N,2,3-Trimethyl-2-isopropylbutamide CAS#: 51115-67-4; ChemWhat Code: 24522
Identification
| Product Name | N,2,3-Trimethyl-2-isopropylbutamide |
| IUPAC Name | Methyl diisopropyl propionamide |
| Molecular Structure |  |
| CAS Registry Number | 51115-67-4 |
| EINECS Number | 207-322-2 |
| MDL Number | MFCD00006400 |
| Beilstein Registry Number | 105692 |
| Synonyms | 3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine 462-08-8 |
| Molecular Formula | C10H21NO |
| Molecular Weight | 171.280 |
| InChI | InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12) |
| InChI Key | RWAXQWRDVUOOGG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C)(C(C)C)C(=O)NC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2005/2582 | TRP-P8 ACTIVE COMPOUNDS AND THERAPEUTIC TREATMENT METHODS | 2005 |
| US2005/265930 | Physiological cooling compositions | 2005 |
Physical Data
| Appearance | White crystalline solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 61.39 | |
| 60 – 62 |
| Boiling Point, °C |
| 83 – 85 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 600 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With activated PMA-SiO2 solid acid catalyst In water at 90℃; for 5h; Reagent/catalyst; Temperature; | 94% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| SDS Download | English Version |
| 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 | NONH for all modes of transport |
| 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 | |
| Molecular Weight | 171.283 |
| logP | 2.611 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 29.1 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Agricultural use |
| part of composition for control of biting arthropods |
| Cosmetics/dental/toilet |
| promoting blood circulation in ankle |
| repellency of biting arthropods |
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Approved Manufacturers | |
| Ulcho Biochemical Ltd | http://www.ulcho.com/ |
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