methyl 2-fluoro-3-oxopentanoate - CAS 180287-02-9
Catalog: |
BB013660 |
Product Name: |
methyl 2-fluoro-3-oxopentanoate |
CAS: |
180287-02-9 |
Synonyms: |
pentanoic acid, 2-fluoro-3-oxo-, methyl ester; Voriconazole Impurity 23 |
IUPAC Name: | methyl 2-fluoro-3-oxopentanoate |
Description: | One of the impurities of Voriconazole, which has been found to be an ergosterol biosynthesis inhibitor and could be used as an antifungal agent. |
Molecular Weight: | 148.13 |
Molecular Formula: | C6H9FO3 |
Canonical SMILES: | CCC(=O)C(C(=O)OC)F |
InChI: | InChI=1S/C6H9FO3/c1-3-4(8)5(7)6(9)10-2/h5H,3H2,1-2H3 |
InChI Key: | ZHQHSDROMAJDFS-UHFFFAOYSA-N |
Boiling Point: | 170.1±20.0 °C at 760 mmHg |
Density: | 1.1±0.1 g/cm3 |
MDL: | MFCD00792442 |
LogP: | 0.47660 |
GHS Hazard Statement: | H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
Precautionary Statement: | P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2019021889-A1 | Process for producing fluorophenol derivative and novel fluoro compound | 20170725 |
JP-2020158392-A | Method for producing fluorophenol derivative and novel fluoro compound | 20170725 |
JP-2017081908-A | Pharmaceutical composition | 20151022 |
JP-6791717-B2 | Pharmaceutical composition | 20151022 |
CN-107207506-A | Condensed heterocyclic compouds and noxious organism control agent | 20150212 |
PMID | Publication Date | Title | Journal |
21578019 | 20090930 | 6-Ethyl-5-fluoro-2-methoxy-pyrimidin-4(3H)-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 144 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 148.05357231 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 148.05357231 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 43.4 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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