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CAS No. : | 73536-69-3 | MDL No. : | MFCD01751431 |
Formula : | C20H18O10 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JMZOMFYRADAWOG-UHFFFAOYSA-N |
M.W : | 418.35 | Pubchem ID : | 108213 |
Synonyms : |
DDB
|
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 99.55 |
TPSA : | 107.98 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.85 cm/s |
Log Po/w (iLOGP) : | 3.54 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 2.4 |
Log Po/w (MLOGP) : | 1.11 |
Log Po/w (SILICOS-IT) : | 3.29 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.04 |
Solubility : | 0.0378 mg/ml ; 0.0000903 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.75 |
Solubility : | 0.00752 mg/ml ; 0.000018 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.74 |
Solubility : | 0.0077 mg/ml ; 0.0000184 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
52% | With sodium tetrahydroborate; iodine In tetrahydrofuran at 0℃; Inert atmosphere; Reflux; Green chemistry; | 1 Example 1 Under the protection of nitrogen, weigh 10 g of bifendate, add 250ml three -necked flask, add tetrahydrofuran 50ml, stirring, cooling to 0 °C, adding sodium borohydride 2.3g, then 4.5g iodine dissolved in 50ml tetrahydrofuran, drop into the three-necked flask, temperature control 0 °C-3 °C, dripping finished, heated to reflux, to complete the reaction, the reaction solution cooled to 0 °C by adding 1mol / L dilute hydrochloric acid to quench the reaction, concentrated solvent, white solid , Then add ethyl acetate 100ml, distilled water twice, concentrated crude bicyclol, column chromatography (dichloromethane - methanol), dried bicyclool 5.2g, yield 52%. |
Multi-step reaction with 5 steps 1: sodium hydroxide / 5 h / Reflux 2: acetic anhydride / 8 h / Reflux 3: 3 h / Reflux 4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 2 h / 20 °C 5: sodium tetrahydroborate; water / tetrahydrofuran / 1 h / 0 °C | ||
Multi-step reaction with 5 steps 1: sodium hydroxide / 5 h / Reflux 2: acetic anhydride / 8 h / Reflux 3: 3 h / Reflux 4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 2 h / 20 °C 5: sodium tetrahydroborate / tetrahydrofuran / 1 h / 0 - 20 °C |
Multi-step reaction with 4 steps 1: sodium hydroxide / water; ethanol / 3 h / 70 °C 2: acetic anhydride / 8 h / 100 - 110 °C 3: potassium borohydride / N,N-dimethyl-formamide / 2 h / 20 - 60 °C / Inert atmosphere 4: ethyl acetate / 6 h | ||
Multi-step reaction with 4 steps 1: sodium hydroxide / water; ethanol / 3 h / 70 °C 2: acetic anhydride / 8 h / 100 - 110 °C 3: potassium borohydride / N,N-dimethyl-formamide / 2 h / 20 - 60 °C / Inert atmosphere 4: acetone / 6 h | ||
Multi-step reaction with 5 steps 1.1: sodium hydroxide / 8 h / 120 °C 2.1: acetic anhydride / 10 h / 150 °C 3.1: 3 h / 90 °C 4.1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 5 h / 20 °C 5.1: tetrahydrofuran / 0.33 h / -5 °C 5.2: 3 h |