5-Tert-butyl-1,3-oxazole-4-carboxylic Acid - CAS 914637-34-6
Catalog: |
BB056816 |
Product Name: |
5-Tert-butyl-1,3-oxazole-4-carboxylic Acid |
CAS: |
914637-34-6 |
Synonyms: |
5-(1,1-Dimethylethyl)-4-oxazolecarboxylic Acid |
IUPAC Name: | 5-tert-butyl-1,3-oxazole-4-carboxylic acid |
Description: | 5-Tert-butyl-1,3-oxazole-4-carboxylic acid is used as a reactant in the regioselective preparation of bromooxazoles by regiocontrolled lithiation and bromination reactions of oxazoles and their Suzuki-Miyaura coupling reactions. |
Molecular Weight: | 169.18 |
Molecular Formula: | C8H11NO3 |
Canonical SMILES: | CC(C)(C)C1=C(N=CO1)C(=O)O |
InChI: | InChI=1S/C8H11NO3/c1-8(2,3)6-5(7(10)11)9-4-12-6/h4H,1-3H3,(H,10,11) |
InChI Key: | ZCFUUADBHFEUFP-UHFFFAOYSA-N |
References: | Solomin, V., et al. Eur. J. Org. Chem., 18, 2884 (2019). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
ES-2295695-T3 | DEHYDROPHENYLHYSINAS AND ITS ANALOGS AND THE SYNTHESIS OF DEHYDROPHENYLHYTHINES AND THEIR ANALOGS. | 20020802 |
US-2012277251-A1 | Analogs of dehydrophenylahistins and their therapeutic use | 20020802 |
US-8247552-B2 | Analogs of dehydrophenylahistins and their therapeutic use | 20020802 |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 169.07389321 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 169.07389321 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 63.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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