[ CAS No. 132268-08-7 ]

Name: 132268-08-7|1,3-Dibromo-5-tert-butyl-2-methoxybenzene|95%
Brand: Ambeed
SKU: A988775
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Quality Control of [ 132268-08-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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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 g/mol	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 Å²

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 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium 1.) 0 deg C, 15 min; Yield given. Multistep reaction;

Reference： [1]Breslow, Ronald; Czarniecki, Michael F.; Emert, Jack; Hamaguchi, Hiroshi [Journal of the American Chemical Society, 1980, vol. 102, # 2, p. 762 - 770]

2
[ 98-22-6 ]
[ 77-78-1 ]
[ 132268-08-7 ]

Reference： [1]Dalton Transactions,2015,vol. 44,p. 13315 - 13324
[2]Tetrahedron Letters,1995,vol. 36,p. 919 - 922
[3]Journal of the American Chemical Society,1980,vol. 102,p. 762 - 770

3
[ 132268-08-7 ]
[ 1079-66-9 ]
[ 163273-44-7 ]

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;

Reference： [1]Lam, Fung; Chan, Kin Shing [Tetrahedron Letters, 1995, vol. 36, # 6, p. 919 - 922]
[2]Lam, Fung; Xu, Jia Xi; Chan, Kin Shing [Journal of Organic Chemistry, 1996, vol. 61, # 24, p. 8414 - 8418]

4
[ 5396-38-3 ]
[ 132268-08-7 ]

Yield	Reaction Conditions	Operation in experiment
88%	With bromine In chloroform Ambient temperature;

Reference： [1]Oude Wolbers, Manon P.; Van Veggel, Frank C. J. M.; Snellink-Ruël, Bianca H. M.; Hofstraat, Johannes W.; Geurts, Frank A. J.; Reinhoudt, David N. [Journal of the American Chemical Society, 1997, vol. 119, # 1, p. 138 - 144]

5
[ 128733-85-7 ]
[ 132268-08-7 ]
5,5',5''-Tri-tert-butyl-2,2',2''-trimethoxy-[1,1';3',1'']terphenyl [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 138 - 144

6
[ 473269-70-4 ]
[ 132268-08-7 ]
[ 854669-22-0 ]

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;

Reference： [1]Ishibashi, Koichi; Tsue, Hirohito; Tokita, Satoshi; Matsui, Kazuhiro; Takahashi, Hiroki; Tamura, Rui [Organic Letters, 2006, vol. 8, # 26, p. 5991 - 5994]
[2]Tsue, Hirohito; Ishibashi, Koichi; Takahashi, Hiroki; Tamura, Rui [Organic Letters, 2005, vol. 7, # 11, p. 2165 - 2168]

7
[ 132268-08-7 ]
[ 854669-43-5 ]

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

8
[ 98-54-4 ]
[ 132268-08-7 ]

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

Reference： [1]Lam, Fung; Xu, Jia Xi; Chan, Kin Shing [Journal of Organic Chemistry, 1996, vol. 61, # 24, p. 8414 - 8418]
[2]Breslow, Ronald; Czarniecki, Michael F.; Emert, Jack; Hamaguchi, Hiroshi [Journal of the American Chemical Society, 1980, vol. 102, # 2, p. 762 - 770]
[3]Koch, Felix; Schubert, Hartmut; Sirsch, Peter; Berkefeld, Andreas [Dalton Transactions, 2015, vol. 44, # 29, p. 13315 - 13324]

9
[ 132268-08-7 ]
[ 62224-34-4 ]

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

10
[ 132268-08-7 ]
[ 163273-46-9 ]

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

Reference： [1]Lam, Fung; Xu, Jia Xi; Chan, Kin Shing [Journal of Organic Chemistry, 1996, vol. 61, # 24, p. 8414 - 8418]
[2]Lam, Fung; Chan, Kin Shing [Tetrahedron Letters, 1995, vol. 36, # 6, p. 919 - 922]

11
[ 132268-08-7 ]
[ 163273-45-8 ]

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

12
[ 132268-08-7 ]
bis<5'-tert-butyl-3'-(diphenylphosphino)salicylidene>-1,1,2,2-tetramethylethylenediamine [ No CAS ]

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

13
[ 98-54-4 ]
[ 132268-08-7 ]

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

Reference： [1]Lam, Fung; Chan, Kin Shing [Tetrahedron Letters, 1995, vol. 36, # 6, p. 919 - 922]

14
[ 473269-70-4 ]
[ 132268-08-7 ]
[ 854669-22-0 ]
[ 1041862-64-9 ]

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;

Reference： [1]Ishibashi, Koichi; Tsue, Hirohito; Sakai, Naoko; Tokita, Satoshi; Matsui, Kazuhiro; Yamauchi, Jun; Tamura, Rui [Chemical Communications, 2008, # 24, p. 2812 - 2814]

15
1-N-Boc-pyrrole-2-boronic acid [ No CAS ]
[ 132268-08-7 ]
[ 1170252-03-5 ]

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)

Reference： [1]Current Patent Assignee: Sumitomo Chemical (w/o Dongwoo Fine-Chem); SUMITOMO CHEMICAL COMPANY LIMITED - EP2239263, 2010, A1 Location in patent: Page/Page column 23-24

16
[ 576-83-0 ]
[ 132268-08-7 ]
[ 7646-85-7 ]
C₉H₁₁BrZn [ No CAS ]