[ CAS No. 90562-10-0 ] {[proInfo.proName]}

Name: 90562-10-0|1-Bromo-4-(3-bromopropyl)benzene|95%
Brand: Ambeed
SKU: A288213
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Quality Control of [ 90562-10-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90562-10-0 ]

SDS Specification

Alternatived Products of [ 90562-10-0 ]

Product Details of [ 90562-10-0 ]

CAS No. :	90562-10-0	MDL No. :	MFCD09744416
Formula :	C₉H₁₀Br₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUOADVRCIRXGBF-UHFFFAOYSA-N
M.W :	277.98	Pubchem ID :	15153578
Synonyms :

Calculated chemistry of [ 90562-10-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.59
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0145 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0565 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00135 mg/ml ; 0.00000486 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Safety of [ 90562-10-0 ]

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:

Application In Synthesis of [ 90562-10-0 ]

* 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.

Upstream synthesis route of [ 90562-10-0 ]
Downstream synthetic route of [ 90562-10-0 ]

[ 90562-10-0 ] Synthesis Path-Upstream 1~6

1
[ 25574-11-2 ]
[ 90562-10-0 ]

Yield	Reaction Conditions	Operation in experiment
66%	With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 15.25 h;	Example 138. l-Bromo-4-(3-bromo-propyD-benzene (79); [0322] To a solution of compound 78 described in Example 137 (4.0 g, 19 mmol) inTHF (30 mL) at 0 °C under the argon atmosphere was added PPh₃ (6.3 g, 24 mmol) followed by CBr₄ (8.0 g, 24 mmol). The mixture was stirred at the same temperature for 15 min and then stirred at room temperature for additional 15 h. Most of the solvent was removed and the residue purified by flash chromatography on silica gel (hexane) to afford the title compound (3.5 g, 66percent) as a colorless oil.[0323] ¹H NMR (500 MHz, DMSO-d₆): δ 2.03-2.12 (m, 2H), 2.68 (t, J= 7.5 Hz, 2H), 3.49 (t, J= 6.5 Hz, 2H), 7.19 (d, J= 8.3 Hz, 2H), 7.47 (d, J= 8.3 Hz, 2H).
66%	With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 15.25 h;	EXAMPLE 100. Synthesis of l-Broιtio-4-(3-Bromo-Propyl)-Benzene (Intermediate50150[02981 To a solution of intermediate 49 (Example 99) (4.0 g, 19 mmol) in THF (30 mL)O at 0 C under the argon atmosphere was added PPh₃ (6.3 g, 24 mmol) followed by CBr₄ (8.0 g, 24 mmol). The mixture was stirred at the same temperature for 15 min and then stirred at room temperature for additional 15 h. Most of the solvent was removed and the residue purified by flash chromatography on silica gel (hexane) to afford the title compound (3.5 g, 66percent) as a colorless oil.[0299] ¹H NMR (500 MHz, DMSOd₆): δ 2.03-2.12 (m, 2H), 2.68 (t, J= 7.5 Hz, 2H), 3.49 (t, J= 6.5 Hz, 2H), 7.19 (d, J= 8.3 Hz, 2H), 7.47 (d, J= 8.3 Hz, 2H).

Reference： [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 6, p. 1546 - 1559
[2] Patent: WO2006/101977, 2006, A2, . Location in patent: Page/Page column 114
[3] Patent: WO2008/8234, 2008, A1, . Location in patent: Page/Page column 110
[4] Organic Letters, 2010, vol. 12, # 24, p. 5783 - 5785
[5] Tetrahedron, 1990, vol. 46, # 20, p. 7247 - 7262
[6] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 18, p. 4752 - 4756
[7] Patent: EP2168944, 2010, A1, . Location in patent: Page/Page column 94
[8] Journal of Medicinal Chemistry, 2014, vol. 57, # 9, p. 3874 - 3883

2
[ 40640-98-0 ]
[ 90562-10-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 18, p. 4752 - 4756
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 9, p. 3874 - 3883

3
[ 1200-07-3 ]
[ 90562-10-0 ]

Reference： [1] Tetrahedron, 1990, vol. 46, # 20, p. 7247 - 7262

4
[ 1122-91-4 ]
[ 90562-10-0 ]

Reference： [1] Tetrahedron, 1990, vol. 46, # 20, p. 7247 - 7262

5
[ 589-15-1 ]
[ 90562-10-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 9, p. 3874 - 3883

6
[ 70146-78-0 ]
[ 90562-10-0 ]

Reference： [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 9, p. 3874 - 3883

[ 90562-10-0 ] Synthesis Path-Downstream 1~42

1
[ 90562-10-0 ]
[ 23654-87-7 ]
[ 132352-78-4 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

2
[ 90562-10-0 ]
[ 32685-16-8 ]
[ 132352-77-3 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

3
[ 25574-11-2 ]
[ 90562-10-0 ]

Yield	Reaction Conditions	Operation in experiment
66%	With carbon tetrabromide; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 15.25h;	Example 138. l-Bromo-4-(3-bromo-propyD-benzene (79); [0322] To a solution of compound 78 described in Example 137 (4.0 g, 19 mmol) inTHF (30 mL) at 0 C under the argon atmosphere was added PPh3 (6.3 g, 24 mmol) followed by CBr4 (8.0 g, 24 mmol). The mixture was stirred at the same temperature for 15 min and then stirred at room temperature for additional 15 h. Most of the solvent was removed and the residue purified by flash chromatography on silica gel (hexane) to afford the title compound (3.5 g, 66%) as a colorless oil.[0323] 1H NMR (500 MHz, DMSO-d6): delta 2.03-2.12 (m, 2H), 2.68 (t, J= 7.5 Hz, 2H), 3.49 (t, J= 6.5 Hz, 2H), 7.19 (d, J= 8.3 Hz, 2H), 7.47 (d, J= 8.3 Hz, 2H).
66%	With carbon tetrabromide; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 15.25h;	EXAMPLE 100. Synthesis of l-Broiotatio-4-(3-Bromo-Propyl)-Benzene (Intermediate50150[02981 To a solution of intermediate 49 (Example 99) (4.0 g, 19 mmol) in THF (30 mL)O at 0 C under the argon atmosphere was added PPh3 (6.3 g, 24 mmol) followed by CBr4 (8.0 g, 24 mmol). The mixture was stirred at the same temperature for 15 min and then stirred at room temperature for additional 15 h. Most of the solvent was removed and the residue purified by flash chromatography on silica gel (hexane) to afford the title compound (3.5 g, 66%) as a colorless oil.[0299] 1H NMR (500 MHz, DMSOd6): delta 2.03-2.12 (m, 2H), 2.68 (t, J= 7.5 Hz, 2H), 3.49 (t, J= 6.5 Hz, 2H), 7.19 (d, J= 8.3 Hz, 2H), 7.47 (d, J= 8.3 Hz, 2H).
64%	With carbon tetrabromide; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 4h;Inert atmosphere;	Triphenylphosphine (140 mg, 534 mumol) was dissolved in 1 mL of tetrahydrofuran (THF) at 0 C, and then 3-(4-bromophenyl)propan-1-ol (100 mg, 465 mumol) and tetrabromomethane (180 mg, 543 mmol) in 1 mL of THF were added dropwise to the solution. After stirring for 4 h at room temperature under a nitrogen atmosphere, the solvent was removed in vacuo. The residue was purified by chromatography on silica gel using chloroform as the eluent to obtain compound 7 (82 mg, 64%) as yellow oil. 1H NMR (400 MHz, CDCl3): delta 2.14 (qt, J=7.0 Hz, 2H), 2.74 (t, J=7.3 Hz, 2H), 3.39 (t, J=6.6 Hz, 2H), 7.08 (d, J=8.2 Hz, 2H), 7.41 (d, J=8.2 Hz, 2H).

	With N-Bromosuccinimide; triphenylphosphine; In dichloromethane; at 20℃; for 6h;Ice-cooling;	(41-3) Synthesis of 4-bromo-1-(3-bromopropyl)benzene (compound 41-3) Compound 41-2 (3.63 g) was dissolved in methylene chloride (40 ml), triphenylphosphine (4.88 g) and N-bromosuccinimide (3.31 g) were added under ice-cooling, and the mixture was stirred under ice-cooling for 2 hr, and at room temperature for 4 hr. The reaction mixture was washed with water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. Diethyl ether (100 ml) was added, and the precipitated triphenylphosphine oxide was filtered off. The concentrate of the filtrate was purified by silica gel column chromatography (hexane alone) to give the object product (1.87 g) as a colorless oil. 1H-NMR(CDCl3) delta (ppm): 2.10-2.17(2H, m), 2.74(2H, t, J=7.4Hz), 3.38(2H, t, J=6.5Hz), 7.08(2H, d, J=8.3Hz), 7.41(2H, dd, J=8.3, 1.9Hz).
	With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 18h;	General procedure: To a stirred solution of 3- or 4-substituted phenylpropanoic acid 51-63 (7.0 mmol) in dry THF (35 ml), borane dimethyl sulfide (21.0 mmol) was added dropwise at 0 oC. The reaction mixture was stirred for 18h at room temperature, quenched with H2O and concentrated in vacuo. The resulting residue was re-dissolved in diethyl ether (25 ml), and washed with 10%NaOH (30ml) and brine. The organic fraction was dried over Na2SO4, filtered, and concentrated in vacuo to give 3-phenylpropan-1-ol derivatives that were used in the next step without further purification. Triphenylphosphine (7.5 mmol) and carbon tetrabromide (7.1 mmol) were added to a stirred solution of the 3-phenylpropan-1-ol derivatives in dry CH2Cl2 at 0 oC. The reaction mixture was stirred for 18h at room temperature and quenched with brine. The organic fraction was dried over Na2SO4, filtered, and concentrated in vacuo. The resulting residue was purified by silica gel column chromatography (10:1 n-hexane/EtOAc) to give the corresponding title compound (38-50) in a 64-73% yield (two steps). These are also all known, but commercially unavailable compounds for which the chemical structure of each could be identified from the 1H- and 13C-NMR spectra.

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 1936 - 1940
[2]Journal of Medicinal Chemistry,2008,vol. 51,p. 1546 - 1559
[3]Patent: WO2006/101977,2006,A2 .Location in patent: Page/Page column 114
[4]Patent: WO2008/8234,2008,A1 .Location in patent: Page/Page column 110
[5]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1990 - 1996
[6]Organic Letters,2010,vol. 12,p. 5783 - 5785
[7]Tetrahedron,1990,vol. 46,p. 7247 - 7262
[8]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4752 - 4756
[9]Patent: EP2168944,2010,A1 .Location in patent: Page/Page column 94
[10]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883
[11]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3339 - 3346

4
[ 90562-10-0 ]
[ 172483-63-5 ]
(S)-(+)-2β-carbomerhoxy-3α-<bis(4-fluorophenyl)methoxy>-N-<3-(4-bromophenyl)propyl>nortropane [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 371 - 379

Yield	Reaction Conditions	Operation in experiment
41%	With phosphorus tribromide; In 1,4-dioxane; at 10 - 20℃;Inert atmosphere;	General procedure: Step 3: 1 -bromo-4-(3-bromopropyl)-2-fluorobenzene (3)Alcohol 2 (lg, 4.29mmol) was dissolved in anhydrous dioxane under a nitrogen atmosphere, cooled to 1000 and PBr3 (l.16g, 4.29mmol) was added. The mixture was allowed to warm to rt and stirred overnight. The reaction was quenched with H20and the aqueous layer was extracted with Et20. The organic layer was washed with a sat. aq. NaHCO3 solution, dried on Mg504, filtered and evaporated in vacuo to yield the desired product 3* (41 5mg, 33%) as a brown oil.

6
[ 288-32-4 ]
[ 90562-10-0 ]
[ 74003-13-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4752 - 4756

7
[ 40640-98-0 ]
[ 90562-10-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 4752 - 4756
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

8
[ 1200-07-3 ]
[ 90562-10-0 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

9
[ 90562-10-0 ]
[ 132352-90-0 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

10
[ 90562-10-0 ]
[ 132352-83-1 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

11
[ 90562-10-0 ]
[ 132352-96-6 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

12
[ 90562-10-0 ]
[ 132352-95-5 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

13
[ 90562-10-0 ]
[ 132352-89-7 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

14
[ 90562-10-0 ]
[ 132352-82-0 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

15
[ 90562-10-0 ]
[ 132352-88-6 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

16
[ 90562-10-0 ]
[ 132352-94-4 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

17
[ 90562-10-0 ]
[ 132352-97-7 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

18
[ 1122-91-4 ]
[ 90562-10-0 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 7247 - 7262

19
[ 109859-85-0 ]
[ 90562-10-0 ]
[ 109859-76-9 ]

Yield	Reaction Conditions	Operation in experiment
34.8%		EXAMPLE 23 3-[(N-(3-(4-Bromo-phenyl)-propyl)-piperidin-3-yl)-methyl]7,8dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one-hydrochloride Prepared from 3-[(piperidin-3-yl)-methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one and 3-(4-bromophenyl)propyl bromide analogously to Example 1. Yield: 34.8% of theory, Melting point: 100-104 C.

Reference： [1]Patent: US5175157,1992,A

20
[ 123-75-1 ]
[ 90562-10-0 ]
[ 4897-54-5 ]

Yield	Reaction Conditions	Operation in experiment
53%	With caesium carbonate; In 1,4-dioxane; at 20℃; for 15h;	Example 139. l-[3-(4~Bromo-phenyl)-propyn-pyrrolidine C80); [0324] To a solution of compound 79 described in Example 138 (3.5 g, 13 mmol) in dioxane (40 mL) was added pyrrolidine (2.1 mL, 25 mmol) followed by cesium carbonate (8.2 g, 25 mmol). The mixture was stirred at room temperature for 15 h and poured into water. The mixture was extracted with ethyl acetate and the organic layer separated, EPO <DP n="116"/>washed with brine, dried over Na2SO4 and filtered. The filtrate was concentrated and the residue purified by flash chromatography on silica gel (10% MeOH/DCM to 25% MeOH and 2% TEA/DCM) to afford the title compound (1.8 g, 53%) as a pale orange oil.[0325] 1H NMR (500 MHz, DMSO-d6): delta 1.60-1.65 (m, 6H), 2.35 (t, J= 7.3 Hz, 2H), 2.35-2.43 (m, 4H), 2.57 (t, J= 7.7 Hz, 2H), 7.16 (d, J= 8.3 Hz, 2H), 7.44 (d, J= 8.4 Hz, 2H).
53%	With caesium carbonate; In 1,4-dioxane; at 20℃; for 0.25h;	EXAMPLE 101. Synthesis of l-[3-(4-Bromo-Phenyr)-Propyll-Pyrrolidine(Intermediate 51)51[0300] To a solution of intermediate 50 (Example 100) (3.5 g, 13 mmol) in dioxane (40 mL) was added pyrrolidine (2.1 mL, 25 mmol), followed by cesium carbonate (8.2 g, 25 mmol). The mixture was stirred at room temperature for 15 h and poured into water. The mixture was extracted with ethyl acetate and the organic layer separated, washed with brine, dried over Na2SO4 and filtered. The filtrate was concentrated and the residue purified by flash chromatography on silica gel (10% MeOH/DCM to 25% MeOH and 2% TEA/DCM) to afford the title compound (1.8 g, 53%) as a pale orange oil. <n="112"/>[0301] 1H NMR (500 MHz, DMSOd6): delta 1.60-1.65 (m, 6H), 2.35 (t, J= 13 Hz, 2H), 2.35-2.43 (m, 4H), 2.57 (t, J= 7.7 Hz, 2H), 7.16 (d, J= 8.3 Hz, 2H)3 7.44 (d, J= 8.4 Hz, 2H)

Reference： [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 1546 - 1559
[2]Patent: WO2006/101977,2006,A2 .Location in patent: Page/Page column 114-115
[3]Patent: WO2008/8234,2008,A1 .Location in patent: Page/Page column 110-111

21
[ 90562-10-0 ]
3-(4-bromophenyl)-1-(methoxy)propane [ No CAS ]
3-(4-allyloxyphenyl)-1-methoxypropane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		The starting material was prepared using an analogous procedure to that described in Example 35 for the preparation of 3-(4-allyloxyphenyl)-1-methoxypropane but starting from 3-(4-bromophenyl)propyl bromide. There was thus obtained 3-(4-bromophenyl)-1-(methoxy)propane; NMR (CDCl3): 1.8-2.0(2H, m), 2.6-2.7(2H, t), 3.3-3.4(5H, m), 7.0-7.1(2H, d) and 7.3-7.4(2H, d).

Reference： [1]Patent: US5919793,1999,A

22
[ 942399-27-1 ]
[ 90562-10-0 ]
[ 1093172-69-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 1.5h;	(41-4) Synthesis of [5-(2-{4-[3-(4-bromophenyl)propoxy]-3-trifluoromethylphenyl}ethyl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamic acid t-butyl ester (compound 41-4) Reference Example compound 2-6 (500 mg) was dissolved in N,N-dimethylformamide (10 ml), potassium carbonate (494 mg) and compound 41-3 (447 mg) were added, and the mixture was stirred at 80C for 1.5 hr. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate, washed with water and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure to give the object product (820 mg) as a white solid. 1H-NMR(CDCl3) 5 (ppm): 1.43(3H, s), 1.44(3H, s), 1.47(9H, s), 1.93-1.98(2H, m), 2.06-2.10(2H, m), 2.51-2.56(2H, m), 2.77-2.81(2H, m), 3.69(2H, d, J=11.7Hz), 3.89(2H, d, J=11.7Hz), 3.96(2H, t, J=6.0Hz), 5.00(1H, brs), 6.83(1H, d, J=8.5Hz), 7.05-7.09(2H, m), 7.24-7.27(1H, m), 7.36-7.43(3H, m).

Reference： [1]Patent: EP2168944,2010,A1 .Location in patent: Page/Page column 95

23
potassium (pyridin-4-yl)trifluoroborate [ No CAS ]
[ 90562-10-0 ]
[ 1258063-89-6 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 5783 - 5785

24
[ 90562-10-0 ]
[ 1580472-97-4 ]
[ 1580471-20-0 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 1904 - 1907

25
[ 524-38-9 ]
[ 90562-10-0 ]
C₁₇H₁₄BrNO₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

26
[ 589-15-1 ]
[ 90562-10-0 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

27
[ 70146-78-0 ]
[ 90562-10-0 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

28
[ 90562-10-0 ]
C₁₈H₂₅BrN₃O₁₅P₃*C₆H₁₅N [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

29
[ 90562-10-0 ]
[ 1597430-40-4 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

30
[ 90562-10-0 ]
[ 1597430-56-2 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 3874 - 3883

31
[ 90562-10-0 ]
[(E)-methyl 3-(2-oxo-1,2-dihydropyridin-3-yl)acrylate] [ No CAS ]
(E)-methyl 3-(1-(3-(4-bromophenyl)propyl)-2-oxo-1,2-dihydropyridin-3-yl)acrylate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3512 - 3521

32
[ 90562-10-0 ]
[(E)-methyl 3-(2-oxo-1,2-dihydropyridin-3-yl)acrylate] [ No CAS ]
[ 1257335-47-9 ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3512 - 3521

33
[ 90562-10-0 ]
[ 910908-55-3 ]

Reference： [1]Patent: WO2008/8234,2008,A1

34
[ 90562-10-0 ]
bis(3-(4-bromophenyl)propyl)disulfide [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 1936 - 1940

35
[ 90562-10-0 ]
7-bromothiochromane [ No CAS ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 1936 - 1940

36
[ 90562-10-0 ]
[ 88999-93-3 ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 1936 - 1940

37
[ 90562-10-0 ]
trans-2-(Piperazin-1-yl)cyclohexan-1-ol [ No CAS ]
trans-2-(4-(3-(4-bromophenyl)propyl)piperazin-1-yl)cyclohexan-1-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94%	With potassium carbonate; In acetonitrile; for 1h;Reflux;	Compounds 2 (40 mg, 0.14 mmol) and 7 (27.6 mg, 0.15 mmol) were dissolved in 1.5 mL of acetonitrile and then potassium carbonate (20.7 mg, 0.15 mmol) was added to the solution. After reflux for 1 h, potassium carbonate was removed by filtration. The solvent was removed in vacuo. The residue was purified by chromatography on silica gel using chloroform-methanol (40:1) as the eluent to obtain compound 9 (52 mg, 94%) as a colorless powder. 1H NMR (400 MHz, CDCl3): delta 1.10-1.32 (m, 4H), 1.65-1.85 (m, 5H), 2.07-2.25 (m, 2H), 2.35-2.55 (m, 6H), 2.34 (t, J=7.6 Hz, 2H),2.58 (t, J=7.6 Hz, 2H), 2.70-2.80 (m, 2H), 3.30-3.40 (m, 1H), 3.90-4.05 (m, 1H), 7.05 (d, J=7.8 Hz, 2H), 7.39 (d, J=7.8 Hz, 2H). HRMS (DART) m/z calcd for C19H30BrN2O (M+H)+, 381.1542; found 381.1548.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1990 - 1996

38
[ 90562-10-0 ]
trans-2-(Piperazin-1-yl)cyclohexan-1-ol [ No CAS ]
trans-2-(4-(3-(4-(trimethylstannyl)phenyl)propyl)piperazin-1-yl)cyclohexan-1-ol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 1990 - 1996

39
[ 90562-10-0 ]
[ 6581-06-2 ]
1-[3-(4-bromophenyl)propyl]-3-(2-hydroxy-2,2-diphenylacetoxy)-1-azoniabicyclo[2.2.2]octane bromide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	In 1,4-dioxane; at 20℃; for 120h;	The reaction mixture of 28 (0.20 g, 0.59 mmol) and <strong>[90562-10-0]1-<strong>[90562-10-0]bromo-4-(3-bromopropyl)benzene</strong></strong> (46) (0.22 g, 0.79 mmol) in dry 1,4-dioxane (8 ml) was stirred for 5 days to afford the title compound as a white solid in 60% yield (0.22 g). mp: 219-220 C; 1H-NMR (500 MHz, DMSO-d6): delta = 7.24-7.29 (m, 14H), 6.73 (s, 1H), 5.17 (m, 1H), 3.83 (m, 1H), 3.21-3.38 (m, 6H), 3.05 (m, 1H), 2.53 (m, 2H), 1.47-2.22 (m, 7H); 13C-NMR (125 MHz, DMSO-d6): delta = 172.8, 139.8, 130.7, 128.8, 128.5, 128.3, 128.1, 127.6, 127.5, 81.2, 69.0, 62.9, 59.9, 54.2, 31.5, 23.9, 20.9, 18.1; HRMS calcd. for C30H33Br1N1O3 [M]+: 534.1638; found: m/z = 534.1644; HPLC (Method A): tR (min) = 13.98 (97%).

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3339 - 3346

40
[ 1643-30-7 ]
[ 90562-10-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 3339 - 3346

41
[ 90562-10-0 ]
3-(4-bromophenyl)isothiazolidine 1,1-dioxide [ No CAS ]
3-(4-bromophenyl)-4,5-dihydroisothiazole 1,1-dioxide [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 5808 - 5812

42
[ 90562-10-0 ]
3-(4-bromophenyl)propane-1-sulfonamide [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 5808 - 5812

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Ghs Precautionary Statements

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P281	Use personal protective equipment as required.
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Code	Phrase
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P321
P322
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P411 + P235	Keep cool.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 90562-10-0 ] {[proInfo.proName]}

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[ 90562-10-0 ] Synthesis Path-Upstream 1~6

[ 90562-10-0 ] Synthesis Path-Downstream 1~42

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Aryls

Bromides

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