5-Azetidin-3-yl-3-(trifluoromethyl)-1,2,4-oxadiazole Hydrochloride - CAS 1426290-78-9
Catalog: |
BB075310 |
Product Name: |
5-Azetidin-3-yl-3-(trifluoromethyl)-1,2,4-oxadiazole Hydrochloride |
CAS: |
1426290-78-9 |
Synonyms: |
5-(3-Azetidinyl)-3-(trifluoromethyl)-1,2,4-oxadiazole Hydrochloride |
IUPAC Name: | 5-(azetidin-3-yl)-3-(trifluoromethyl)-1,2,4-oxadiazolehydrochloride |
Description: | 5-Azetidin-3-yl-3-(trifluoromethyl)-1,2,4-oxadiazole Hydrochloride is used in preparation of aminoquinazolines as P2X3 inhibitors. |
Molecular Weight: | 193.13 + 36.46 |
Molecular Formula: | C6H6F3N3O·HCl |
Canonical SMILES: | C1C(CN1)C2=NC(=NO2)C(F)(F)F.Cl |
InChI: | InChI=1S/C6H6F3N3O.ClH/c7-6(8,9)5-11-4(13-12-5)3-1-10-2-3/h3,10H,1-2H21H |
InChI Key: | XVISRUKWBAGKGJ-UHFFFAOYSA-N |
Melting Point: | 114 - 115°C |
Solubility: | DMSO (Sparingly, Heated), Methanol (Slightly) |
Appearance: | White to Off-White Solid |
Storage: | -20°C, Hygroscopic |
References: | Ronchi, P., et al. PCT Int. Appl., (2020). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 194 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 229.022974 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 229.022974 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 51Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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