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CAS No. : | 132268-08-7 | MDL No. : | MFCD00233136 |
Formula : | C11H14Br2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UDZXVHYIQLWLIX-UHFFFAOYSA-N |
M.W : | 322.04 g/mol | Pubchem ID : | 15204477 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 67.6 |
TPSA : | 9.23 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) : | -4.75 cm/s |
Log Po/w (iLOGP) : | 3.32 |
Log Po/w (XLOGP3) : | 4.95 |
Log Po/w (WLOGP) : | 4.52 |
Log Po/w (MLOGP) : | 4.4 |
Log Po/w (SILICOS-IT) : | 4.38 |
Consensus Log Po/w : | 4.31 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.14 |
Solubility : | 0.00233 mg/ml ; 0.00000724 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.88 |
Solubility : | 0.00423 mg/ml ; 0.0000131 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.42 |
Solubility : | 0.00123 mg/ml ; 0.00000383 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
With n-butyllithium 1.) 0 deg C, 15 min; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With n-butyllithium In diethyl ether at -78℃; | |
75% | With n-butyllithium In diethyl ether 1.) -78 deg C, 1 h, 2.) room temperature, 2 h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With bromine In chloroform Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With bis[2-(diphenylphosphino)phenyl] ether; sodium t-butanolate | |
66% | With palladium diacetate; bis[2-(diphenylphosphino)phenyl] ether; sodium t-butanolate In toluene at 80℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 78 percent / t-BuONa; DPEphos / Pd(OAc)2 2: 62 percent / t-BuONa; DPEphos | ||
Multi-step reaction with 2 steps 1: 66 percent / Pd(OAc)2; bis[2-(diphenylphosphino)phenyl]ether; t-BuONa / toluene / 24 h / 80 °C 2: 54 percent / Pd(OAc)2; bis[2-(diphenylphosphino)phenyl]ether; t-BuONa / toluene / 22 h / 80 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 96 percent / Br2 / acetic acid / 2 h / 25 °C 2: 84 percent / NaOH | ||
Multi-step reaction with 2 steps 1: bromine, Na2CO3 / CCl4 / 1 h 2: NaOH | ||
Multi-step reaction with 2 steps 1.1: bromine; sodium carbonate / dichloromethane; methanol / 1 h / 20 °C / Schlenk technique; Inert atmosphere; Glovebox 2.1: sodium hydride / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 12.5 h / 0 - 55 °C / Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 100 percent / aq. Na2CO3, Pd(PPh3)4 / benzene; ethanol / Heating 2: 81 percent / BBr3 / CH2Cl2 / 0 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 75 percent / n-BuLi / diethyl ether / 1.) -78 deg C, 1 h, 2.) room temperature, 2 h 2: 70 percent / TMEDA, n-BuLi / diethyl ether / 1.) -78 deg C, 1 h, 2.) room temperature, 2 h 3: 80 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 2 h, 2.) 25 deg C, 10 h | ||
Multi-step reaction with 3 steps 1: 75 percent / n-BuLi / diethyl ether / -78 °C 2: 70 percent / n-BuLi, TMEDA / diethyl ether / -78 °C 3: 80 percent / BBr3 / CH2Cl2 / -78 deg C, 2 h, 25 deg C, 10 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 75 percent / n-BuLi / diethyl ether / 1.) -78 deg C, 1 h, 2.) room temperature, 2 h 2: 70 percent / TMEDA, n-BuLi / diethyl ether / 1.) -78 deg C, 1 h, 2.) room temperature, 2 h | ||
Multi-step reaction with 2 steps 1: 75 percent / n-BuLi / diethyl ether / -78 °C 2: 70 percent / n-BuLi, TMEDA / diethyl ether / -78 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 75 percent / n-BuLi / diethyl ether / 1.) -78 deg C, 1 h, 2.) room temperature, 2 h 2: 70 percent / TMEDA, n-BuLi / diethyl ether / 1.) -78 deg C, 1 h, 2.) room temperature, 2 h 3: 80 percent / BBr3 / CH2Cl2 / 1.) -78 deg C, 2 h, 2.) 25 deg C, 10 h 4: 70 percent / ethanol / 4 h / Heating | ||
Multi-step reaction with 4 steps 1: 75 percent / n-BuLi / diethyl ether / -78 °C 2: 70 percent / n-BuLi, TMEDA / diethyl ether / -78 °C 3: 80 percent / BBr3 / CH2Cl2 / -78 deg C, 2 h, 25 deg C, 10 h 4: 70 percent / ethanol / 4 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 96 percent / Br2 / acetic acid / 2 h / 25 °C 2: 84 percent / NaOH |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 53% 2: 37% | With palladium diacetate; bis[2-(diphenylphosphino)phenyl] ether; sodium t-butanolate In toluene at 80℃; for 17h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium dihydrogenphosphate In 1,4-dioxane; water at 60℃; for 9h; | 4 0.547 g of 2,6-dibromo-4-tert-butylanisole (synthesized by the method described in Tetrahedron.Lett,1999,36,919), 0.844 g of 1-N-Boc-pyrrole-2-boronic acid (manufactured by Frontier Scientific), 0.138 g of tris(benzylideneacetone)dipalladium, 0.247 g of 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl, and 5.527 g of potassium phosphate were dissolved in mixed solvent of 200 mL of dioxane and 20 mL of water, and the solution was stirred at 60°C for 9 hours. After the completion of the reaction, the solution was left standing to cool, distilled water and chloroform were added to the solution, and an organic layer was extracted. The resultant organic layer was concentrated, whereby a black residue was obtained. The residue was purified with a silica gel column, whereby Compound (D) was obtained. 1H-NMR(300MHz,CDCl3)δ1.30(s,18H), 1.31(s,9H), 3.19(s,3H), 6.19(m,2H), 6.25(m,2H), 7.22(s,2H), 7.38(m,2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | Stage #1: 2,4,6-trimethylphenyl bromide With magnesium In tetrahydrofuran for 3h; Inert atmosphere; Schlenk technique; Glovebox; Reflux; Stage #2: zinc(II) chloride In tetrahydrofuran at 20℃; for 4h; Inert atmosphere; Schlenk technique; Glovebox; Stage #3: 1,3-dibromo-5-(tert-butyl)-2-methoxybenzene With 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 85℃; for 18h; Inert atmosphere; Schlenk technique; Glovebox; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 85℃; for 18h; Inert atmosphere; Schlenk technique; Glovebox; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 3.1: 1-methyl-pyrrolidin-2-one; bis(tri-t-butylphosphine)palladium(0) / tetrahydrofuran / 12 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 3.1: 1-methyl-pyrrolidin-2-one; bis(tri-t-butylphosphine)palladium(0) / tetrahydrofuran / 12 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 4.1: ethanethiol; sodium hydride / N,N-dimethyl-formamide / 10 h / 20 - 130 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 3.1: 1-methyl-pyrrolidin-2-one; bis(tri-t-butylphosphine)palladium(0) / tetrahydrofuran / 12 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 4.1: ethanethiol; sodium hydride / N,N-dimethyl-formamide / 10 h / 20 - 130 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox 5.1: sodium hydride / 0.5 h / 20 °C / Cooling with ice 5.2: 15 h / 90 °C / Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 3.1: 1-methyl-pyrrolidin-2-one; bis(tri-t-butylphosphine)palladium(0) / tetrahydrofuran / 12 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 4.1: ethanethiol; sodium hydride / N,N-dimethyl-formamide / 10 h / 20 - 130 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox 5.1: sodium hydride / 0.5 h / 20 °C / Cooling with ice 5.2: 15 h / 90 °C / Inert atmosphere; Schlenk technique; Glovebox 6.1: melt / 0.25 h / 320 °C / Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 3.1: 1-methyl-pyrrolidin-2-one; bis(tri-t-butylphosphine)palladium(0) / tetrahydrofuran / 12 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 4.1: ethanethiol; sodium hydride / N,N-dimethyl-formamide / 10 h / 20 - 130 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox 5.1: sodium hydride / 0.5 h / 20 °C / Cooling with ice 5.2: 15 h / 90 °C / Inert atmosphere; Schlenk technique; Glovebox 6.1: melt / 0.25 h / 320 °C / Inert atmosphere; Schlenk technique; Glovebox 7.1: lithium aluminium tetrahydride / tetrahydrofuran / 1.33 h / 20 - 75 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1.1: 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) / tetrahydrofuran / 18 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 2.1: magnesium / tetrahydrofuran / 12 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 2.2: 1.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 3.1: 1-methyl-pyrrolidin-2-one; bis(tri-t-butylphosphine)palladium(0) / tetrahydrofuran / 12 h / 85 °C / Inert atmosphere; Schlenk technique; Glovebox 4.1: ethanethiol; sodium hydride / N,N-dimethyl-formamide / 10 h / 20 - 130 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox 5.1: sodium hydride / 0.5 h / 20 °C / Cooling with ice 5.2: 15 h / 90 °C / Inert atmosphere; Schlenk technique; Glovebox 6.1: melt / 0.25 h / 320 °C / Inert atmosphere; Schlenk technique; Glovebox 7.1: lithium aluminium tetrahydride / tetrahydrofuran / 1.33 h / 20 - 75 °C / Cooling with ice; Inert atmosphere; Schlenk technique; Glovebox 8.1: benzyl potassium / toluene / 0.5 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 8.2: 2 h / 20 °C / Inert atmosphere; Schlenk technique; Glovebox 8.3: Inert atmosphere; Schlenk technique; Glovebox |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In water; toluene; <i>tert</i>-butyl alcohol for 48h; Reflux; Inert atmosphere; |