3-(2-Chloro-6-fluorophenyl)-5-(acetyloxymethyl)-4-isoxazolyl]carboxylic Acid - CAS 1797824-55-5
Catalog: |
BB070107 |
Product Name: |
3-(2-Chloro-6-fluorophenyl)-5-(acetyloxymethyl)-4-isoxazolyl]carboxylic Acid |
CAS: |
1797824-55-5 |
Synonyms: |
3-(2-Chloro-6-fluorophenyl)-5-(acetyloxymethyl)-4-isoxazolyl]carboxylic Acid; 5-(Acetyloxymethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylic acid |
IUPAC Name: | 5-(acetyloxymethyl)-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylic acid |
Description: | Intermediate in the preparation of Flucloxacillin (F419200) and its derivatives. |
Molecular Weight: | 313.67 |
Molecular Formula: | C13H9ClFNO5 |
Canonical SMILES: | CC(=O)OCC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)O |
InChI: | InChI=1S/C13H9ClFNO5/c1-6(17)20-5-9-11(13(18)19)12(16-21-9)10-7(14)3-2-4-8(10)15/h2-4H,5H2,1H3,(H,18,19) |
InChI Key: | NHRCFWVPKWOKHH-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Ethyl Acetate |
Appearance: | White Solid |
Complexity: | 410 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 313.0153282 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 313.0153282 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 89.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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