1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol

Base Information

• Chemical Name: 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
• CAS No.: 49763-96-4
• Molecular Formula: C14H18O3
• Molecular Weight: 234.295
• DSSTox Substance ID: DTXSID6049068
• Wikidata: Q27166295
• NCI Thesaurus Code: C152433
• RXCUI: 2054968
• Mol file: 49763-96-4.mol

Synonyms:D-306;Diacomit;stiripentol

Chemical Property of 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 5.54E-06mmHg at 25°C
• Melting Point: 73-74 °C
• Refractive Index: 1.578
• Boiling Point: 365.4 °C at 760 mmHg
• PKA: 14.45±0.20(Predicted)
• Flash Point: 174.8 °C
• PSA: 38.69000
• Density: 1.139 g/cm³
• LogP: 2.83550
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO: ≥20mg/mL
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.125594432
• Heavy Atom Count: 17
• Complexity: 280

Purity/Quality:

99% ^*data from raw suppliers

Stiripentol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O
• Description: Stiripentol is a third-generation antiepileptic compound. It is a positive allosteric modulator of GABAA receptors, potentiating GABA-mediated activation to a greater extent in receptors expressing α3 subunits and to a lower extent in those containing β1 or ε subunits. It also inhibits GABA reuptake in vitro and increases the release of GABA in neonatal rat hippocampal slices. Stiripentol (500 μM) inhibits lactate dehydrogenase (LDH), blocking both lactate-to-pyruvate and pyruvate-to-lactate conversions by human LDH1 and LDH5. Formulations containing stiripentol have been used in the adjunctive treatment of seizures associated with Dravet syndrome.
• Uses: An antiepileptic drug Stiripentol is an epilepsy drug, it has been used as co-therapy for treatment of epilepsy. Stiripentol has been used in pharmacokinetic analysis and as a reference standard in fluorescence spectra analysis.

Technology Process of 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol

There total 1 articles about 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ 4,4-dimethyl-1-<3,4-(methylenedioxy)-phenyl>-1-penten-3-ol (49763-96-4)

Guidance literature:

aus Keton (17), NaBH4;

Reference yield: 67.0%

4,4-dimethyl-1-<3,4-(methylenedioxy)-phenyl>-1-penten-3-ol (49763-96-4) → 2,2-dimethyl-5-(3,4-methylenedioxyphenyl)4-ene-3-pentanone (2419-68-3)

Guidance literature:

With potassium phosphate; carbon dioxide; In dimethyl sulfoxide; at 90 ℃; for 48h;

DOI:10.1021/acscatal.7b04390

Downstream raw materials:

2,2-dimethyl-5-(3,4-methylenedioxyphenyl)4-ene-3-pentanone

Refernces