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Chemical Structure| 7463-51-6 Chemical Structure| 7463-51-6
Chemical Structure| 7463-51-6

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CAS No.: 7463-51-6

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Product Details of [ 7463-51-6 ]

CAS No. :7463-51-6
Formula : C8H9BrO
M.W : 201.06
SMILES Code : C1=C(O)C=C(C(=C1C)Br)C
MDL No. :MFCD00002315
InChI Key :WMUWDPLTTLJNPE-UHFFFAOYSA-N
Pubchem ID :81970

Safety of [ 7463-51-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 7463-51-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 46.1
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

20.23 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.04
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.33
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.77
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

2.88
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.94
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.79

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.63
Solubility 0.0473 mg/ml ; 0.000235 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.43
Solubility 0.0744 mg/ml ; 0.00037 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.45
Solubility 0.0707 mg/ml ; 0.000352 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.16 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.09

Application In Synthesis of [ 7463-51-6 ]

* 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 [ 7463-51-6 ]

[ 7463-51-6 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 955929-54-1 ]
  • [ 7463-51-6 ]
  • [ 955929-60-9 ]
YieldReaction ConditionsOperation in experiment
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate;palladium diacetate; In water; toluene; at 60℃; for 14.5h; Production Example 9 In an atmosphere of nitrogen, a mixture of methyl 2-methyl-3-(4,4,5,5-tetrarnethyl-1,3,2-dioxaborolan-2-yl)benzoate, 4-bromo-3,5-dimethylphenol, palladium acetate, dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphine, tripotassium phosphate, toluene and water was stirred for 14.5 hours with heating at 60C to obtain ethyl 4'-hydroxy-2,2',6'-trimethylbiphenyl-3-carboxylate.
  • 2
  • [ 7463-51-6 ]
  • [ 131184-73-1 ]
  • [ 1194551-84-2 ]
  • 3
  • [ 263400-88-0 ]
  • [ 7463-51-6 ]
  • [ 1372195-69-1 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h;Inert atmosphere; To a solution of 4-bromo-3,5-dimethylphenol (2.01g, lOmmol) and 3 -(methyl sulfonyl)propyl 4-methylbenzenesulfonate (3.5 lg, 12.0mmol) in N,N-dimethylformamide (20mL) was added potassium carbonate (1.80g, 13.0mmol), and the mixture was stirred at 90 C for 24 hr under nitrogen atmosphere. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed successively with 1M aqueous sodium hydroxide solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by column chromatography (ethyl acetate : hexane=40:60-80:20), and the obtained crystals were recrystallized from heptane-ethyl acetate to give a colorless crystals product 25 (2.73g, yield 85%).
67% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h; Weighing 4-bromo-3,5(dimethyl)phenol (2.0g, 10mmol), YZ-1 (2.92g, 10mmol), potassium carbonate (2.76g, 20mmol), dissolved in 20ml N,N-dimethyl formamide, in the reaction system 90 C stirring in oil bath 24 hours. In the reaction system by adding 150 ml ethyl acetate dilution, water sequentially, saturated salt water washing, anhydrous sulfuric acid nano dry, filtered, concentrated to obtain crude products, rapid column chromatography purification (petroleum ether: ethyl acetate: dichloromethane = 1:1:1), to obtain the product 12e (2.15g), yield 67%.
With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; for 46h;Product distribution / selectivity; Example 9Synthesis of 2-bromo-l, 3-dimethyl-5- [3- (methylsulfonyl) propoxy] benzene; [0420][0421]4-Bromo-3, 5-dimethylphenol (40.00 g) , 3- (methylsulfonyl) propyl 4-methylbenzenesulfonate (72.71 g) and potassium carbonate (35.75 g) were added toN, N-dimethylformamide (400 mL) , and the mixture was stirred. The mixture was heated to 70C, stirred for 46 hr, and cooled to 5C. Water (200 mL) was added dropwise at 10C or below, seed crystal (60 mg) was added, and water (400 mL) was continuously added. After stirring for 2 hr, the precipitated crystals were collected by filtration, washed with water (400 mL) and dried to give the title compound (63.08 g) .XH NMR (300 MHz, CDC13) : delta 2.28-2.36 (m, 2H) , 2.38 (s, 6H) , 2.93-2.97 (m, 3H) , 3.20-3.26 (m, 2H) , 4.07 (t, J=5.8 Hz, 2H) , 6.63 (s, 2H) , 7.26 (s, 1H) .
With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 18h; Step C: 2-bromo- 1,3 -dimethyl-5 -(3 -(methylsulfonyl)propoxy)benzene (34-3)To a solution of compound 34-2 (32.1 g, 110 mmol) in DMF (300 mL) was added 4-bromo-3,5- dimethylphenol (20.1 g, 100 mmol), and K2C03 (16.5 g, 120 mmol). The resulting mixture was stirred at 100 C for 18 hours. Then water was added and the mixture was extracted with ethyl acetate (150 mL x 3). The combined organic layers were washed with brine, dried and concentrated to give a residue. The residue was purified by chromatography on silica gel(petroleum ether:ethyl acetate = 3/1) to give compound 34-3. MS (ESI) m1z(M+H):32 1.0/323.0.
With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 18h; To a solution of compound 34-2 (32.1 g, 110 mmol) in DMF (300 mL) was added 4-bromo-3,5-dimethylphenol (20.1 g, 100 mmol), and K2C03 (16.5 g, 120 mmol). The resulting mixture wasstirred at 100 C for 18 hours. Then water was added and the mixture was extracted with ethylacetate (150 mL x 3). The combined organic layers were washed with brine, dried andconcentrated to give a residue. The residue was purified by chromatography on silica gel15 (petroleum ether:ethyl acetate= 3/1) to give compound 34-3. MS (ESI) m/z(M+Hf:321.0/323.0.

  • 4
  • [ 78385-26-9 ]
  • [ 7463-51-6 ]
  • [ 1458652-56-6 ]
YieldReaction ConditionsOperation in experiment
3.5 g With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; Step 1: 3-((4-Bromo-3,5-dimethylphenoxy)methyl)-3-methyloxetane To a solution of 4-bromo-3,5-dimethylphenol (3.0 g) and K2CO3 (5.5 g) in N,N-dimethylformamide (10 mL) is added <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (2.95 g). The mixture is stirred for 12 hours at room temperature and then partitioned between saturated aqueous NaHCO3 solution and ethyl acetate. The aqueous phase is extracted with ethyl acetate and the combined organic phases are dried (MgSO4). The solvent is evaporated and the residue is chromatographed on silica gel (cyclohexane/ethyl acetate 100:0?70:30) to give the title compound. Yield: 3.5 g; LC (method 4): tR=1.81 min; Mass spectrum (ESI+): m/z=285 [M+H]+.
3.5 g With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; To a solution of 4-bromo-3,5-dimethylphenol (3.0 g) and K2CO3 (5.5 g) in N,N- dimethylformamide (10 mL) is added <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (2.95 g). The mixture is stirred for 12 hours at room temperature and then partitioned between saturated aqueous NaHCO3 solution and ethyl acetate. The aqueous phase is extracted with ethyl acetate and the combined organic phases are dried (MgSO4). The solvent is evaporated and the residue is chromatographed on silica gel (cyclohexane/ethyl acetate 100:0?70:30) to give the title compound. Yield: 3.5 g; LC (method 4): tR = 1 .81 min; Mass spectrum (ESI+): m/z = 285 [M+H]+.
3.5 g With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h; To a solution of 4-bromo-3,5-dimethylphenol (3.0 g) and K2CO3 (5.5 g) in N,N- dimethylformamide (10 mL) is added <strong>[78385-26-9]3-(bromomethyl)-3-methyloxetane</strong> (2.95 g). The mixture is stirred for 12 hours at room temperature and then partitioned between saturated aqueous NaHCO3 solution and ethyl acetate. The aqueous phase is extracted with ethyl acetate and the combined organic phases are dried (MgSO4). The solvent is evaporated and the residue is chromatographed on sil ica gel (cyclohexane/ethyl acetate 100:0?70:30) to give the title compound. Yield: 3.5 g; LC (method 4): tR = 1 .81 min; Mass spectrum (ESI+): m/z = 285 [M+H]+.
  • 5
  • [ 1003-85-6 ]
  • [ 7463-51-6 ]
  • [ 1458652-81-7 ]
YieldReaction ConditionsOperation in experiment
251 mg With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 12.0h; Step 2: 3-(4-Bromo-3,5-dimethylphenoxy)-2,2-dimethylpropan-1-ol To a mixture of 4-bromo-3,5-dimethylphenol (625 mg) and Cs2CO3 (5 g) in N,N-dimethylformamide (10 mL) is added 5,5-dimethyl-[1,3,2]dioxathiane-2-oxide (467 mg). The mixture is stirred for 12 hours at 100 C. and then partitioned between water and ethyl acetate. The organic phase is washed with brine and dried (MgSO4). The solvent is evaporated and the residue is purified by HPLC on reversed phase to give the title compound. Yield: 251 mg; LC (method 7): tR=1.16 min; Mass spectrum (ESI+): m/z=287 [M+H]+.
372 mg With caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 12.0h;Microwave irradiation; Sealed tube; I n a m icrowave vial CS2CO3 (5.4 g) is added to a soltuion of 5,5-dimethyl- [1 ,3,2]dioxathiane 2-oxide (500 mg) and 4-bromo-3,5-dimethylphenol (670 mg) in Ν,Ν-dimethylformamide (5 mL). The vial is sealed and the mixture is heated to 120C for 12 hours. The mixture is partitioned between ethyl acetate and water. The organic phase is washed three times with 2 M aqueous NaOH and with brine. After drying (MgSO4) and concentration the residue is chromatographed on silica gel (cyclohexane/ethyl acetate 99:1→50:50) to give the title compound. Yield: 372 mg; LC (method 7): tR = 1 .17 min; Mass spectrum (ESI+): m/z = 287 [M+H]+.
372 mg With caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 12.0h;Microwave irradiation; Sealed tube; I n a m icrowave vial CS2CO3 (5.4 g) is added to a soltuion of 5,5-dimethyl- [1 ,3,2]dioxathiane 2-oxide (500 mg) and 4-bromo-3,5-dimethylphenol (670 mg) in N,N-dimethylformamide (5 mL). The vial is sealed and the mixture is heated to 120C for 12 hours. The mixture is partitioned between ethyl acetate and water. The organic phase is washed three times with 2 M aqueous NaOH and with brine. After drying (MgSO4) and concentration the residue is chromatographed on silica gel (cyclohexane/ethyl acetate 99:1→50:50) to give the title compound. Yield: 372 mg; LC (method 7): tR = 1 .17 min; Mass spectrum (ESI+): m/z = 287 [M+H]+.
  • 6
  • [ 7463-51-6 ]
  • [ 865139-18-0 ]
  • 7
  • [ 78385-26-9 ]
  • [ 7463-51-6 ]
  • [ 1458652-55-5 ]
 

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