2,3-Dihydro-3-oxo-5-isothiazolecarboxylic Acid - CAS 1257444-26-0
Catalog: |
BB067484 |
Product Name: |
2,3-Dihydro-3-oxo-5-isothiazolecarboxylic Acid |
CAS: |
1257444-26-0 |
Synonyms: |
3-Hydroxy-1,2-thiazole-5-carboxylic Acid |
IUPAC Name: | 3-oxo-1,2-thiazole-5-carboxylic acid |
Description: | 2,3-Dihydro-3-oxo-5-isothiazolecarboxylic Acid is an intermediate used to prepare substituted β-aminopropionic acid derivatives as neprilysin inhibitors. |
Molecular Weight: | 145.14 |
Molecular Formula: | C4H3NO3S |
Canonical SMILES: | C1=C(SNC1=O)C(=O)O |
InChI: | InChI=1S/C4H3NO3S/c6-3-1-2(4(7)8)9-5-3/h1H,(H,5,6)(H,7,8) |
InChI Key: | DJMBQQBASUEMTK-UHFFFAOYSA-N |
References: | Coppola, G., et al. PCT Int. Appl., WO 2010136493 A1 20101202 (2010). |
Complexity: | 198 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 144.98336413 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 144.98336413 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 91.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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