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CAS No. : | 49763-96-4 | MDL No. : | |
Formula : | C14H18O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBLNKMRFIPWSOY-FNORWQNLSA-N |
M.W : | 234.29 | Pubchem ID : | 5311454 |
Synonyms : |
BCX2600
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.53 |
TPSA : | 38.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.78 cm/s |
Log Po/w (iLOGP) : | 3.13 |
Log Po/w (XLOGP3) : | 4.16 |
Log Po/w (WLOGP) : | 2.73 |
Log Po/w (MLOGP) : | 2.25 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 3.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.98 |
Solubility : | 0.0247 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.68 |
Solubility : | 0.00489 mg/ml ; 0.0000209 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.93 |
Solubility : | 0.275 mg/ml ; 0.00117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With 1,1,1,3',3',3'-hexafluoro-propanol at 20℃; for 0.166667h; Green chemistry; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium tetrahydroborate; cerium(III) chloride heptahydrate at 0 - 20℃; | One-Pot Process for synthesis of Siripentol (1) A solution of 3, 4-dihydroxy benzaldehyde13 (72 mmol), methylene diiodide (72 mmol), KOH(144 mmol) and ethanol (100 mL). The mixturestirred and boiled at 70°C for 4 h; after completionof reaction Cool, filter and distill filtrate to get crude2. Add DCM and water (30:30 ml). Stirr for 10-15minute. remove aq. Layer and concentrate organiclayer. Then in the same flask add 3,3,dimethyl2-butanone (99 mmol), potassium carbonate(110 mmol) and add PTC i.e. TBAB (0.70 mmoland heat for 1 h at 100°C. Reaction completiondetected on TLC. Add DCM and water (50:50 mL)and remove aq. Layer and concentrate the DCMlayer under reduced pressure to get residue 4. Thenadd a solution of CeCl3.7H2O (18 mmol) in MeOH(30 mL). Cool to 0 to 5°C. Dissolve NaBH4 (72 mmol)in MeOH (50 mL) and add dropwise in 5 minutes.After the addition of NaBH4 solution over then removethe cooling and stir the reaction mixture at R.T. After30 minute. TLC shows (Hexane: Ethyl acetate=8:2) complete conversion of starting material. Forwork-up add 50 mL, 2 N HCl stirred for 30 minute.Cool to 10°C and precipitate is formed filtered anddried to get pure Stiripentol 1 (90.62%). 74- 75°C(lit.11: 74°C); HPLC Purity:>99%; PMR (DMSO-d6,dppm):0.98 (singlet, 9H), 1.54 (singlet, 1H) 3.9 (m,1H), 5.98 (singlet, 2H), 6.17 (dd, 1H), 6.51 (doublet,1H), 6.78 (doublet, 1H), 6.84 (doublet, 1H), 6.96(doublet, 1H); 13C NMR, 100 MHz,DMSO-d6): d25.96, 33.23, 33.50, 34.98, 79.17, 100.73,108.16,108.95,121.14, 136.31,145.58, 147.57 | |
With methanol; sodium tetrahydroborate; cerium(III) chloride heptahydrate at 0 - 20℃; regioselective reaction; | One-Pot Process for synthesis of Siripentol (1) A solution of 3, 4-dihydroxy benzaldehyde13 (72 mmol), methylene diiodide (72 mmol), KOH(144 mmol) and ethanol (100 mL). The mixturestirred and boiled at 70°C for 4 h; after completionof reaction Cool, filter and distill filtrate to get crude2. Add DCM and water (30:30 ml). Stirr for 10-15minute. remove aq. Layer and concentrate organiclayer. Then in the same flask add 3,3,dimethyl2-butanone (99 mmol), potassium carbonate(110 mmol) and add PTC i.e. TBAB (0.70 mmoland heat for 1 h at 100°C. Reaction completiondetected on TLC. Add DCM and water (50:50 mL)and remove aq. Layer and concentrate the DCMlayer under reduced pressure to get residue 4. Thenadd a solution of CeCl3.7H2O (18 mmol) in MeOH(30 mL). Cool to 0 to 5°C. Dissolve NaBH4 (72 mmol)in MeOH (50 mL) and add dropwise in 5 minutes.After the addition of NaBH4 solution over then removethe cooling and stir the reaction mixture at R.T. After30 minute. TLC shows (Hexane: Ethyl acetate=8:2) complete conversion of starting material. Forwork-up add 50 mL, 2 N HCl stirred for 30 minute.Cool to 10°C and precipitate is formed filtered anddried to get pure Stiripentol 1 (90.62%). 74- 75°C(lit.11: 74°C); HPLC Purity:>99%; PMR (DMSO-d6,dppm):0.98 (singlet, 9H), 1.54 (singlet, 1H) 3.9 (m,1H), 5.98 (singlet, 2H), 6.17 (dd, 1H), 6.51 (doublet,1H), 6.78 (doublet, 1H), 6.84 (doublet, 1H), 6.96(doublet, 1H); 13C NMR, 100 MHz,DMSO-d6): d25.96, 33.23, 33.50, 34.98, 79.17, 100.73,108.16,108.95,121.14, 136.31,145.58, 147.57 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: potassium hydroxide / ethanol / 4 h / 70 °C 2: tetrabutylammomium bromide; potassium carbonate / 1 h / 100 °C 3: sodium tetrahydroborate; cerium(III) chloride heptahydrate; methanol / 35 min / 0 - 20 °C | ||
Multi-step reaction with 3 steps 1: potassium hydroxide / ethanol / 4 h / 70 °C 2: tetrabutylammomium bromide; potassium carbonate / 1 h / 100 °C 3: sodium tetrahydroborate; cerium(III) chloride heptahydrate; methanol / 35 min / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71 % | With TBADT In water at 20℃; Irradiation; |
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