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Chemistry
Organic Building Blocks
Aryls
2-Bromo-4-fluoro-1-(methylsulfonyl)benzene
Chemistry
Organic Building Blocks
Aryls
Bromides Fluorinated Building Blocks Ketones Sulfones Benzene Compounds

[ CAS No. 1039744-23-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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3d Animation Molecule Structure of 1039744-23-4
Chemical Structure| 1039744-23-4
Chemical Structure| 1039744-23-4
Structure of 1039744-23-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1039744-23-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1039744-23-4 ]

SDS Specification
Alternatived Products of [ 1039744-23-4 ]

Product Details of [ 1039744-23-4 ]

CAS No. :1039744-23-4 MDL No. :MFCD13195736
Formula : C7H6BrFO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZQSRQQAHADUCSD-UHFFFAOYSA-N
M.W : 253.09 Pubchem ID :53216984
Synonyms :

Calculated chemistry of [ 1039744-23-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.19
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.289 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.862 mg/ml ; 0.00341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0361 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.15

Safety of [ 1039744-23-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1039744-23-4 ]

* 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 [ 1039744-23-4 ]

[ 1039744-23-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 91524-70-8 ]
  • [ 1039744-23-4 ]
YieldReaction ConditionsOperation in experiment
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 25℃; for 18h; 19.19.2 Step 2: 2-bromo-4-fluorophenyl methyl sulfone; A solution of 2-bromo-4-fiuorophenyl methyl sulfide (614mg; 2.78mmol) in CH2Cl2 (1OmL) was treated with mCPBA (1.278g; 75wt%; 5.55mmol). The mixture was stirred at 25°C for 18hr. The mixture was filtered and washed with aq. sodium bicarbonate. The organic was dried over magnesium sulfate, filtered and evaporated to a solid. The solid was chromatographed (PTLC; 2: 1 hex/MTBE), affording the title compound.
Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2008/85316, 2008, A1 Location in patent: Page/Page column 119
  • 2
  • 2-bromo-4-fluorobenzene-1-sulfonyl chloride [ No CAS ]
  • [ 74-88-4 ]
  • [ 1039744-23-4 ]
YieldReaction ConditionsOperation in experiment
81% Stage #1: 2-bromo-4-fluorobenzene-1-sulfonyl chloride With sodium hydrogencarbonate; sodium sulfite In 1,4-dioxane; water at 70℃; Stage #2: methyl iodide In N,N-dimethyl-formamide at 40℃; 2.i Sodium hydrogen carbonate (1.59g, 18.87mmol) and sodium sulfite (1.59g, 12.58mmol) were heated in water (lOmL) at 70°C for 5min. A mixture of 2-bromo-4-fluoro-benzene sulfonyl chloride (1.72g, 6.29mmol) in dioxane (15mL) was added to the base solution and stirred at 70°C overnight. The solvents were removed in vacuo, DMF (15mL) and methyl iodide (0.43mL, 6.85mmol) were added and reaction mixture stirred at 40°C overnight. The reaction mixture was concentrated in vacuo, EtOAc (10 ml) added, washed with water (90 ml) and concentrated in vacuo to leave a colourless oil. The resulting oil was purified by flash chromatography (0-10% EtOAc in petroleum ether (40:60) followed by 100% MeOH) to afford 2-bromo-4-fluoro-l-(methylsulfonyl)benzene as an orange oil (1.3g, 81%). LCMS (method B), (M+Ff) 253/255, Rt = 2.12min.
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2011/107585, 2011, A1 Location in patent: Page/Page column 58
  • 3
  • [ 1039744-23-4 ]
  • [ 1333108-99-8 ]
  • [ 1333108-17-0 ]
YieldReaction ConditionsOperation in experiment
34% Stage #1: 2-bromo-4-fluoro-1-(methylsulfonyl)benzene With potassium acetate; bis(pinacol)diborane In 1,4-dioxane at 120℃; for 1h; Microwave irradiation; Stage #2: (S)-1-(4-(6-chloro-2-(3-methylmorpholino)pyrimidin-4-yl)phenyl)-3-ethylurea With sodium carbonate In 1,4-dioxane; ethanol; water at 100℃; for 1h; Microwave irradiation; 2.ii 2-bromo-4-fluoro-l-(methylsulfonyl)benzene (117 mg, 0.46 mmol), bis(pinacolato)diboron (123mg, 0.48mmol), potassium acetate (135mg, 1.38mmol) and bis(diphenylphosphino)- ferrocenedichloropalladium(II)-DCM-complex (19mg, 0.02mmol) in dioxane (1.5mL) were irradiated in a Biotage microwave for 60min at 120°C. (S)-l-(4-(6-chloro-2-(3- methylmorpholino)pyrimidin-4-yl)phenyl)-3-ethylurea (Intermediate 2) (173mg, 0.46mmol), sodium carbonate solution (2M aqueous solution, 0.92mL, 1.84mmol) and EtOH (0.3mL) were added and reaction mixture further irradiated in a Biotage microwave for 60min at 100°C. The reaction mixture was concentrated in vacuo, and the residue suspended in EtOAc (70mL), washed with water (2x 40mL) followed by brine (40mL), dried with sodium sulfate and concentrated in vacuo to leave an orange oil. The oil was purified by flash chromatography (0-20% EtOAc in DCM over 60min) to yield the title compound as an orange solid (80mg, 34%).1H NMR (dg-DMSO) 8.77 (s, 1H), 8.16-8.13 (m,lH), 8.13 (d, 1H), 7.65-7.60 (m, 1H), 7.58- 7.54 (m, 1H), 7.52 (d, 2H), 7.30 (s, 1H), 6.23 (t, 1H), 4.76-4.68 (m, 1H), 4.37 (d, 1H), 3.94 (d, 1H), 3.73 (d, 1H), 3.64 (d, 1H), 3.48 (t, 1H), 3.22 (t, 1H), 3.16-3.08 (m, 2H), 1.25 (d, 3H), 1.06 (t, 3H);LCMS (method A), (M+H+) 514, Rt = 10.28min.
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2011/107585, 2011, A1 Location in patent: Page/Page column 58-59
  • 4
  • [ 1039744-23-4 ]
  • tert-butyl (2S,4R)-4-fluoro-2-((2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate [ No CAS ]
  • tert-butyl (2S,4R)-2-((2,5′-difluoro-2′-(methylsulfonyl)-[1,1′-biphenyl]-3-yl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,4-dioxane; water at 100℃; for 0.833333h; Inert atmosphere; Microwave irradiation; 6 tert-Butyl (2S,4R)-2-((2,5′-difluoro-2′-(methylsulfonyl)-[1,1′-biphenyl]-3-yl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate (S3): tert-Butyl (2S,4R)-4-fluoro-2-((2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate (0.107 g), 2-bromo-4-fluoro-1-(methylsulfonyl)benzene (0.05 g), Pd(dppf)Cl2(32 mg) and potassium carbonate (0.136 g) were taken in a pressure tube under argon. To this mixture, 4 mL of dioxane and 1 mL of water were added. The mixture was bubbled with argon for 5 min and the vial stoppered and subjected to microwave irradiation at 100° C. for 45 min. The volatiles were removed under reduced pressure and the residue was purified by ISCO (0-0.7% MeOH in CH2Cl2) to afford the desired product.
Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - WO2017/35353, 2017, A1 Location in patent: Paragraph 1650
  • 5
  • [ 1039744-23-4 ]
  • tert-butyl (2S,4R)-4-fluoro-2-((2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate [ No CAS ]
  • (2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(2,5′-difluoro-2′-(methylsulfonyl)-[1,1′-biphenyl]-3-yl)-4-fluoropyrrolidine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; 1,4-dioxane / 0.83 h / 100 °C / Inert atmosphere; Microwave irradiation 2.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 2.2: 0.5 h / 5 - 20 °C
Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - WO2017/35353, 2017, A1

Tags: 1039744-23-4 synthesis path| 1039744-23-4 SDS| 1039744-23-4 COA| 1039744-23-4 purity| 1039744-23-4 application| 1039744-23-4 NMR| 1039744-23-4 COA| 1039744-23-4 structure

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