| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
As a synthetic intermediate, Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate does not have a direct biological target. Its role is in the chemical synthesis of pharmacologically active prostaglandin analogs. The phosphonate group serves as a key building block for introducing the difluoro-oxoheptyl moiety into target molecules. The compound itself is not intended to interact with biological receptors or enzymes; its biological activity is derived from the downstream prostaglandin analogs it is used to synthesize.
|
|---|---|
| ln Vitro |
In vitro activity is not directly measured for this compound as it is a synthetic intermediate rather than a pharmacologically active agent. However, its utility is demonstrated through successful conversion to prostaglandin analogs such as lubiprostone, which exhibits in vitro activity at chloride channels (specifically ClC-2) in the gastrointestinal tract. The fluorinated phosphonate serves as a key precursor for constructing the prostaglandin backbone. Its chemical reactivity and stability under various reaction conditions are characterized in vitro.
|
| ln Vivo |
In vivo activity is associated with the prostaglandin analogs synthesized from this intermediate rather than the compound itself. Lubiprostone, a downstream product, demonstrates in vivo efficacy in animal models of constipation by activating ClC-2 chloride channels, leading to increased intestinal fluid secretion and enhanced gastrointestinal motility. The phosphonate intermediate itself is not administered in vivo for therapeutic purposes.
|
| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable to Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate as it is a chemical intermediate. Standard characterization includes nuclear magnetic resonance (NMR) spectroscopy (¹H, ¹³C, ¹⁹F, ³¹P) to confirm structure, high-performance liquid chromatography (HPLC) or gas chromatography (GC) to assess purity, and mass spectrometry for molecular weight confirmation. The compound is typically evaluated for its suitability in the Horner-Wadsworth-Emmons reaction for prostaglandin synthesis.
|
| Cell Assay |
Cellular assays are not performed on this synthetic intermediate. The compound is evaluated in chemical reactions rather than biological systems. Typical assessments include reaction yield and selectivity when used in the synthesis of prostaglandin analogs. The compound's stability in various organic solvents and its reactivity with different bases in condensation reactions are characterized. In vitro biological activity is only assessed for the final synthesized prostaglandin analogs.
|
| Animal Protocol |
In vivo animal studies are not performed on Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate. The compound is a chemical reagent used in laboratory synthesis. Animal efficacy studies are conducted on the final pharmaceutical products derived from it, such as lubiprostone. In these studies, lubiprostone is administered orally to animal models of constipation, and parameters such as gastrointestinal transit time, fecal output, and intestinal fluid secretion are measured.
|
| ADME/Pharmacokinetics |
Toxicological studies are not conducted on Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate as it is a chemical intermediate and not a drug candidate. Safety data for this compound are limited. Standard laboratory handling precautions apply, including the use of appropriate personal protective equipment, working in a fume hood, and avoiding inhalation or skin contact. The compound is stored at room temperature in a dry, well-ventilated area away from incompatible materials.
|
| Toxicity/Toxicokinetics |
Dimethyl (3,3-difluoro-2-oxoheptyl) phosphonate is a chemical reagent, not a pharmaceutical agent. It is classified as a fluorinated building block (含氟砌块). The compound is a key intermediate in the synthesis of lubiprostone, a prostaglandin E1 derivative approved for the treatment of chronic idiopathic constipation. It is also a useful reagent for the preparation of various fluorinated prostaglandin analogs for research purposes. The product is available with a purity of ≥97% and is typically supplied as a liquid.
|
| Molecular Formula |
C9H17F2O4P
|
|---|---|
| Molecular Weight |
258.1995
|
| Exact Mass |
258.083
|
| CAS # |
50889-46-8
|
| PubChem CID |
11118722
|
| Appearance |
Typically exists as solid at room temperature
|
| Density |
1.2±0.1 g/cm3
|
| Boiling Point |
301.0±37.0 °C at 760 mmHg
|
| Flash Point |
135.8±26.5 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.405
|
| LogP |
2.14
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
6
|
| Rotatable Bond Count |
8
|
| Heavy Atom Count |
16
|
| Complexity |
273
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
P(C([H])([H])C(C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(F)F)=O)(=O)(OC([H])([H])[H])OC([H])([H])[H]
|
| InChi Key |
CISDEVRDMKWPCP-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C9H17F2O4P/c1-4-5-6-9(10,11)8(12)7-16(13,14-2)15-3/h4-7H2,1-3H3
|
| Chemical Name |
1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
|
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.8730 mL | 19.3648 mL | 38.7297 mL | |
| 5 mM | 0.7746 mL | 3.8730 mL | 7.7459 mL | |
| 10 mM | 0.3873 mL | 1.9365 mL | 3.8730 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
