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[ CAS No. 132268-08-7 ] {[proInfo.proName]}

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Chemical Structure| 132268-08-7
Chemical Structure| 132268-08-7
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Product Details of [ 132268-08-7 ]

CAS No. :132268-08-7 MDL No. :MFCD00233136
Formula : C11H14Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :UDZXVHYIQLWLIX-UHFFFAOYSA-N
M.W : 322.04 Pubchem ID :15204477
Synonyms :

Calculated chemistry of [ 132268-08-7 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 132268-08-7 ]

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:

Application In Synthesis of [ 132268-08-7 ]

* 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.

  • Downstream synthetic route of [ 132268-08-7 ]

[ 132268-08-7 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 132268-08-7 ]
  • [ 33513-42-7 ]
  • [ 210417-68-8 ]
YieldReaction ConditionsOperation in experiment
With n-butyllithium 1.) 0 deg C, 15 min; Yield given. Multistep reaction;
  • 3
  • [ 132268-08-7 ]
  • [ 1079-66-9 ]
  • [ 163273-44-7 ]
YieldReaction ConditionsOperation 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;
  • 5
  • [ 128733-85-7 ]
  • [ 132268-08-7 ]
  • 5,5',5''-Tri-tert-butyl-2,2',2''-trimethoxy-[1,1';3',1'']terphenyl [ No CAS ]
  • 6
  • [ 473269-70-4 ]
  • [ 132268-08-7 ]
  • [ 854669-22-0 ]
YieldReaction ConditionsOperation 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;
  • 7
  • [ 132268-08-7 ]
  • [ 854669-43-5 ]
YieldReaction ConditionsOperation 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
  • 8
  • [ 98-54-4 ]
  • [ 132268-08-7 ]
YieldReaction ConditionsOperation 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
  • 9
  • [ 132268-08-7 ]
  • [ 62224-34-4 ]
YieldReaction ConditionsOperation 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
  • 10
  • [ 132268-08-7 ]
  • [ 163273-46-9 ]
YieldReaction ConditionsOperation 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
  • 11
  • [ 132268-08-7 ]
  • [ 163273-45-8 ]
YieldReaction ConditionsOperation 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
  • 12
  • [ 132268-08-7 ]
  • bis<5'-tert-butyl-3'-(diphenylphosphino)salicylidene>-1,1,2,2-tetramethylethylenediamine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 13
  • [ 98-54-4 ]
  • [ 132268-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 96 percent / Br2 / acetic acid / 2 h / 25 °C 2: 84 percent / NaOH
  • 14
  • [ 473269-70-4 ]
  • [ 132268-08-7 ]
  • [ 854669-22-0 ]
  • [ 1041862-64-9 ]
YieldReaction ConditionsOperation 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;
  • 15
  • 1-N-Boc-pyrrole-2-boronic acid [ No CAS ]
  • [ 132268-08-7 ]
  • [ 1170252-03-5 ]
YieldReaction ConditionsOperation 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)
  • 16
  • [ 576-83-0 ]
  • [ 132268-08-7 ]
  • [ 7646-85-7 ]
  • C9H11BrZn [ No CAS ]
YieldReaction ConditionsOperation 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;
  • 17
  • C9H11BrZn [ No CAS ]
  • [ 132268-08-7 ]
  • C20H25BrO [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With 1-methyl-pyrrolidin-2-one; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 85℃; for 18h; Inert atmosphere; Schlenk technique; Glovebox;
  • 18
  • [ 132268-08-7 ]
  • C20H25BrOZn [ No CAS ]
YieldReaction ConditionsOperation 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
  • 19
  • [ 132268-08-7 ]
  • C46H54O2 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 20
  • [ 132268-08-7 ]
  • C44H50O2 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 21
  • [ 132268-08-7 ]
  • C50H60N2O2S2 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 22
  • [ 132268-08-7 ]
  • C50H60N2O2S2 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 23
  • [ 132268-08-7 ]
  • C44H50S2 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 24
  • [ 132268-08-7 ]
  • C50H66NiP2S2*2CH4O [ No CAS ]
YieldReaction ConditionsOperation 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
  • 25
  • [ 381218-96-8 ]
  • [ 132268-08-7 ]
  • C53H42N6O [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In water; toluene; <i>tert</i>-butyl alcohol for 48h; Reflux; Inert atmosphere;
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