5-Methyl-5-propargyloxycarbonyl-1,3-dioxane-2-one

Inquiry

Molecular Formula:

C9H10O5

Molecular Weight:

198.17

CAS Number:

945841-51-0

Catalog Number:

945841-51-0

Product Information

Molecular Formula:

C9H10O5

Molecular Weight:

198.17

Description

5-Methyl-5-propargyloxycarbonyl-1,3-dioxane-2-one is a versatile compound extensively used in the biomedical industry. Its unique properties make it ideal for drug synthesis and research purposes. This compound serves as a crucial intermediate in the production of pharmaceuticals targeting various diseases, including cancer, diabetes, and cardiovascular disorders. Its stable structure and reactivity make it an essential ingredient for drug discovery and development.

Synonyms

Propargyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

IUPAC Name

prop-2-ynyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

Canonical SMILES

CC1(COC(=O)OC1)C(=O)OCC#C

InChI

InChI=1S/C9H10O5/c1-3-4-12-7(10)9(2)5-13-8(11)14-6-9/h1H,4-6H2,2H3

InChI Key

KVFXZMLGZVYVHE-UHFFFAOYSA-N

Flash Point

Not applicable

Purity

≥98.0%

Storage

−20°C

Computed Properties

XLogP3

0.6

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

198.05282342 g/mol

Monoisotopic Mass

198.05282342 g/mol

Topological Polar Surface Area

61.8Å²

Heavy Atom Count

Formal Charge

Complexity

288

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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5-Methyl-5-propargyloxycarbonyl-1,3-dioxane-2-one

Product Information

Computed Properties

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