5-Isoxazolamine,3-(trifluoromethyl)-(9CI) CAS#: 108655-63-6; ChemWhat Code: 207114
Identification
| Product Name | 5-Isoxazolamine,3-(trifluoromethyl)-(9CI) |
| IUPAC Name | 3-(trifluoromethyl)-1,2-oxazol-5-amine |
| Molecular Structure |  |
| CAS Registry Number | 108655-63-6 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | 3-(trifluoromethyl)isoxazol-5-amine3-(trifluoromethyl)isoxazole-5-amine |
| Molecular Formula | C4H3F3N2O |
| Molecular Weight | 152.075 |
| InChI | InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(8)10-9-2/h1H,8H2 |
| InChI Key | PAYOWUGPXPPRPB-UHFFFAOYSA-N |
| Canonical SMILES | Nc1cc(C(F)(F)F)no1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2004/85433 | POSITIVE ALLOSTERIC MODULATORS OF THE NICOTINIC ACETYLCHOLINE RECEPTOR | 2004 |
| US2003/236287 | Positive allosteric modulators of the nicotinic acetylcholine receptor | 2003 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 51 – 52 | hexane, CHCl3 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 1H | CDCl3 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | KBr | 3450 – 1635 cm**(-1) |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| LCMS (Liquid chromatography mass spectrometry), ESI (Electrospray ionisation), Spectrum | |
| ESI (Electrospray ionisation) | Molecular peak |
Route of Synthesis (ROS)
| Conditions | Yield |
| With pyridine In dichloromethane at 0℃; for 0.5h; | 73% |
| With dmap; triethylamine In tetrahydrofuran at 20℃; for 3h; | 33% |
| With potassium carbonate In tetrahydrofuran at 20℃; | 75% |
| With potassium carbonate In tetrahydrofuran at 20℃; | 75% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
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 | 152.076 |
| logP | 1.299 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 52.05 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Pharmaceutical intermediates (primary use): Anti-tumor drug development, central nervous system (CNS) drugs, anti-inflammatory and antibacterial molecular design. |
| Pesticide/Agrochemical intermediates: Used as fungicides, herbicides, and insecticides. |
| Fluorine-containing chemistry/Fine chemistry research. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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