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CAS No. : | 448955-87-1 | MDL No. : | MFCD23703115 |
Formula : | C32H47B2NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GSIDPIRTFOJNFV-UHFFFAOYSA-N |
M.W : | 531.34 | Pubchem ID : | 68026140 |
Synonyms : |
|
Num. heavy atoms : | 39 |
Num. arom. heavy atoms : | 13 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 167.31 |
TPSA : | 41.85 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -3.6 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 8.37 |
Log Po/w (WLOGP) : | 6.61 |
Log Po/w (MLOGP) : | 3.77 |
Log Po/w (SILICOS-IT) : | 5.58 |
Consensus Log Po/w : | 4.86 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -8.13 |
Solubility : | 0.00000397 mg/ml ; 0.0000000075 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.12 |
Solubility : | 0.000000407 mg/ml ; 0.0000000008 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.96 |
Solubility : | 0.0000000579 mg/ml ; 0.0000000001 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 5.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
Multi-step reaction with 2 steps 1: potassium hydroxide / acetone / 12 h / Reflux 2: n-butyllithium / tetrahydrofuran; hexane / 24 h / -78 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In tetrahydrofuran; water at 80℃; for 24h; Inert atmosphere; | 2.3.1 3,6-((Di(N-(2-ethylhexyl)-1,8-naphthalimide)-4-yl)-9-metyl-9H-carbazole (5) General procedure: 4-Bromo-N-(2-ethylhexyl)-1,8-naphthalimide (4) (0.5 g, 1.29 mmol) and 15 mL of dry THF and aqueous K2CO3 solution (0.81 g, 5.85 mmol) in 2 mL H2O were added via a syringe under nitrogen to a three-necked round-bottomed flask (50 mL) equipped with a magnetic stirrer, a reflux condenser and a nitrogen input tube. 9-Methyl-3,6-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-9H-carbazole (3a) (0.25 g, 0.59 mmol) and Pd(PPh3)2Cl2 (0.02 g, 0.02 mmol) were successively added and the reaction mixture was refluxed at 80 °C for 24 h under nitrogen atmosphere. After cooling down to the room temperature methylene chloride (200 mL) was added to the reaction mixture. Then it was washed three times with distilled water, and dried with anhydrous magnesium sulfate. The solution was filtered and concentrated. The crude product was purified by column chromatography on silica gel with ethyl acetate and hexane (1:9, V:V) as eluent and crystallized from the eluent mixture of solvents to give 5 as yellow crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N-Bromosuccinimide / N,N-dimethyl-formamide / 20 °C 2: potassium hydroxide / acetone / 12 h / Reflux 3: n-butyllithium / tetrahydrofuran; hexane / 24 h / -78 - 20 °C | ||
Multi-step reaction with 3 steps 1.1: potassium hydroxide; tetrabutylammomium bromide / dimethyl sulfoxide; water / 50 °C / Inert atmosphere 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 3.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 3.2: -78 - 20 °C / Inert atmosphere 3.3: 0.5 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | Stage #1: 3,6-dibromo-9-(2-ethyl-hexyl)-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere; Stage #3: With ammonium chloride In tetrahydrofuran; hexane; water at 20℃; for 0.5h; Inert atmosphere; | |
With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With tetrakis(triphenylphosphine) palladium(0); tetrabutylammomium bromide; potassium carbonate In tetrahydrofuran; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: potassium hydroxide; tetrabutylammomium bromide / dimethyl sulfoxide; water / 50 °C / Inert atmosphere 2.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 3.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 3.2: -78 - 20 °C / Inert atmosphere 3.3: 0.5 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; potassium <i>tert</i>-butylate In toluene at 110℃; for 72h; Schlenk technique; Inert atmosphere; Darkness; Glovebox; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -78 °C / Inert atmosphere 2.2: -78 - 20 °C / Inert atmosphere 2.3: 0.5 h / 20 °C / Inert atmosphere |
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