Methyl coumalate - CAS 6018-41-3
Catalog: |
BB030610 |
Product Name: |
Methyl coumalate |
CAS: |
6018-41-3 |
Synonyms: |
methyl 6-oxopyran-3-carboxylate |
IUPAC Name: | methyl 6-oxopyran-3-carboxylate |
Description: | α, β-Unsaturated ketone Methyl Coumalate showed cytotoxicity against human normal gingival fibroblast cells and oral squamous cell carcinoma cell line-2. |
Molecular Weight: | 154.12 |
Molecular Formula: | C7H6O4 |
Canonical SMILES: | COC(=O)C1=COC(=O)C=C1 |
InChI: | InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3 |
InChI Key: | HHWWWZQYHPFCBY-UHFFFAOYSA-N |
Boiling Point: | 178-180 °C (60 mmHg) |
Melting Point: | 65-67 °C |
Purity: | 98 % |
Density: | 1.326 g/cm3 |
Appearance: | White to tan powder or crystals |
MDL: | MFCD00010120 |
LogP: | 0.42640 |
Publication Number | Title | Priority Date |
CN-113264945-A | Spiro derivative, preparation method and medical application thereof | 20200217 |
WO-2021136977-A1 | A process for producing trimellitic acid from biomass | 20200103 |
WO-2021053158-A1 | Novel histone methyltransferase inhibitors | 20190918 |
WO-2021048567-A1 | New compounds and methods | 20190911 |
WO-2021028645-A1 | Plasma kallikrein inhibitors | 20190809 |
PMID | Publication Date | Title | Journal |
19670854 | 20090903 | Phosphine-catalyzed [4 + 3] annulation for the synthesis of highly functionalized bicyclo[3.2.2]nonadienes | Organic letters |
12675364 | 20030301 | Crystal structure of methyl endo-8-cyano-exo-8-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate | Analytical sciences : the international journal of the Japan Society for Analytical Chemistry |
Complexity: | 249 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 154.02660867 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 154.02660867 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 52.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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