5-Methyl-4-nitro-3-isoxazolecarboxylic Acid - CAS 960225-75-6
Catalog: |
BB059171 |
Product Name: |
5-Methyl-4-nitro-3-isoxazolecarboxylic Acid |
CAS: |
960225-75-6 |
Synonyms: |
5-Methyl-4-nitro-3-isoxazolecarboxylic acid; 5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid; 5-Methyl-4-nitroisoxazole-3-carboxylic acid; 5-Methyl-4-nitro-3-isoxazolecarboxylic acid, 10% in THF under Argon; 5-METHYL-4-NITRO-3-ISOXAZOLECARBOXYLIC ACID (10% IN THF) |
IUPAC Name: | 5-methyl-4-nitro-1,2-oxazole-3-carboxylic acid |
Description: | 5-Methyl-4-nitro-3-isoxazolecarboxylic Acid can be used to determine the structure-activity relationships of glutathione peroxidase 4 inhibitor warheads. |
Molecular Weight: | 172.1 |
Molecular Formula: | C5H4N2O5 |
Canonical SMILES: | CC1=C(C(=NO1)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C5H4N2O5/c1-2-4(7(10)11)3(5(8)9)6-12-2/h1H3,(H,8,9) |
InChI Key: | GIRMISJOXYRPLD-UHFFFAOYSA-N |
References: | Eaton, J.K., et.al. ChemRxiv, 1-11, (2020). |
Complexity: | 212 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 172.01202123 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 172.01202123 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 109Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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