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[ CAS No. 23095-05-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 23095-05-8
Chemical Structure| 23095-05-8
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Product Details of [ 23095-05-8 ]

CAS No. :23095-05-8 MDL No. :MFCD00051768
Formula : C7H6BrClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :IXSBNNRUQYYMRM-UHFFFAOYSA-N
M.W : 285.54 Pubchem ID :520020
Synonyms :

Calculated chemistry of [ 23095-05-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.72
TPSA : 51.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0981 mg/ml ; 0.000343 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.129 mg/ml ; 0.00045 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0348 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.19

Safety of [ 23095-05-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 23095-05-8 ]

* 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 [ 23095-05-8 ]

[ 23095-05-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 23095-05-8 ]
  • [ 33084-49-0 ]
  • 5-bromo-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% EXAMPLE 36 5-Bromo-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 5-Bromo-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 5-bromo-2-methoxybenzenesulfonyl chloride according to the procedures described in Example 5. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 92-195 C., yield 61%.
61% EXAMPLE 76 5-Bromo-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 5-Bromo-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 5-bromo-2-methoxybenzenesulfonyl chloride according to the procedures described in Example 45. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 192-195 C., yield 61%.
  • 2
  • [ 23095-05-8 ]
  • [ 22838-46-6 ]
  • [ 276259-23-5 ]
YieldReaction ConditionsOperation in experiment
78% With pyridine; In tetrahydrofuran; Example 20.2.1 Methyl 3-[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-3-phenylpropanoate At 0 C., a solution of 10.73 g (37.59 inmol, 1.0 equiv.) (5-bromo-2-methoxyphenyl)sulfonyl chloride in 20 ml dry tetrahydrofurane is added to a solution of 8.51 g (39.47 mmol, 1.05 equiv.) <strong>[22838-46-6]methyl 3-amino-3-phenylpropionate hydrochloride</strong> and 30.4 ml (375.9 mmol, 10 equiv.) pyridine in 40 ml dry tetrahydrofiarane. After the addition is completed, the cooling bath is removed and stirring continued over night. A white precipitate is formed. Most of the solvent and the pyridine is removed on a rotatory evaporator. The residue is acidified with dilute hydrochloric acid and the product is extracted with dichloromethane. The organic layer is successively washed with water and brine. Dried over unhydrous sodium sulfate. The crude product is purified by crystallization from ethyl acetate to afford 13.33 g (31.12 mmol, 78% yield) as a white solid. Mass spectrometry (DCI/NH3): 445/447 (M+NH4+) Retention time (TLC): Rf=0.48 (dichloromethane/methanol, 100:2) 1H-NMR (400 MHz, dimethylsulfoxide-d6): delta=8.15 (1H, d), 7.57 (1H, d), 7.53 (1H, dd), 7.09 (5H, m), 6.81 (1H, d), 4.62 (1H, quart), 3.71 (3H, s), 3.48 (3H, s), 2.87 (1H, dd), 2.68 (1H, dd).
78% With pyridine; In tetrahydrofuran; at 0℃; At 0C, a solution of 10.73 g (37.59 mmol, 1.0 equiv.) (5-bromo-2-methoxyphenyl)sulfonyl chloride in 20 ml dry tetrahydrofurane is added to a solution of 8.51 g (39.47 mmol, 1.05 equiv.) <strong>[22838-46-6]methyl 3-amino-3-phenylpropionate hydrochloride</strong> and 30.4 ml (375.9 mmol, 10 equiv.) pyridine in 40 ml dry tetrahydrofurane. After the addition is completed, the cooling bath is removed and stirring continued over night. A white precipitate is formed. Most of the solvent and the pyridine is removed on a rotatory evaporator. The residue is acidified with dilute hydrochloric acid and the product is extracted with dichloromethane. The organic layer is successively washed with water and brine. Dried over unhydrous sodium sulfate. The crude product is purified by crystallization from ethyl acetate to afford 13.33 g (31.12 mmol, 78% yield) as a white solid. Mass spectrometry (DCI/NH3): 445/447 (M+NH4+) Retention time (TLC): Rf = 0.48 (dichloromethane/methanol, 100:2) 1H-NMR (400 MHz, dimethylsulfoxide-d6): delta = 8.15 (1H, d), 7.57 (1H, d), 7.53 (1H, dd), 7.09 (5H, m), 6.81 (1H, d), 4.62 (1H, quart), 3.71 (3H, s), 3.48 (3H, s), 2.87 (1H, dd), 2.68 (1H, dd).
  • 3
  • [ 6358-77-6 ]
  • [ 23095-05-8 ]
  • 4
  • [ 52023-68-4 ]
  • [ 23095-05-8 ]
  • [ 1022681-58-8 ]
YieldReaction ConditionsOperation in experiment
With dmap; In pyridine; at 60℃; To a solution of 6-morpholinopyridin-3 -amine (80 mg, 0.45 mmol) in pyridine (5 mL) was added 5-bromo-2-methoxybenzene-l-sulfonyl chloride (126 mg, 0.45 mmol) and DMAP (10 mg), and the mixture was stirred at 60 C overnight. LCMS showed that the reaction was complete. The resultant was concentrated in vacuum to remove pyridine and the residue was diluted with DCM (20 mL). The mixture was washed with IN HCl (15 mL), dried over Na2S04 amd concentrated in vacuum. The crude product was purified by prep-TLC (DCM/MeOH, 15/1) to give 30 mg (yield: 16%) of 5-bromo-2-methoxy-N-(6-morpholinopyridin-3- yl)benzenesulfonamide as a white solid. [00645] 1H NMR (DMSO-d6, 400 MHz): delta = 9.72 (1H, brs), 7.80-7.76 (2H, m), 7.64 (1H, d), 7.23 (1H, d), 7.20 (1H, d), 6.72 (1H, d), 3.94 (3H, s), 3.64 (4H, t), 3.35-3.30 (4H, m). MS: m/z 428.0 (M+H+).
  • 5
  • [ 191478-99-6 ]
  • [ 23095-05-8 ]
  • C15H12BrF2NO5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; at 20℃; General procedure: To 5-bromo-2-methoxy-benzenesulfonyl chloride (500 mg, 1.76 mmol) and <strong>[191478-99-6]methyl 4-amino-2,6-difluorobenzoate</strong> (395 mg, 2.11 mmol), dichloromethane (12 ml) and pyridine (427 mul, 5.28 mmol) were added, followed by stirring at room temperature overnight. The reaction solution was concentrated under reduced pressure, diluted with dichloromethane, washed with 2 N hydrochloric acid, water, and saturated aqueous sodium chloride, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The obtained product was dissolved in ethanol (5.0 ml) and DMF (5.0 ml), and 10% Pd/C (50 mg) was added thereto, followed by stirring overnight in a hydrogen atmosphere at 3 atm. After filtration through Celite, the filtrate was concentrated under reduced pressure, and tetrahydrofuran (5.0 ml) and water (1.0 ml) were added thereto. Then, a 2 N aqueous sodium hydroxide solution (2.0 ml) was added dropwise thereto, followed by stirring at room temperature for 4 hours. The mixture was neutralized with 2 N hydrochloric acid, and concentrated under reduced pressure. Then, the obtained residue was purified by reversed-phase HPLC (H2O containing 0.10 TFA/CH3CN system), followed by freeze-drying, to obtain the title compound
  • 6
  • [ 23095-05-8 ]
  • [ 616-38-6 ]
  • [ 66623-79-8 ]
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