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[ CAS No. 873-55-2 ] {[proInfo.proName]}

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Chemical Structure| 873-55-2
Chemical Structure| 873-55-2
Structure of 873-55-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 873-55-2 ]

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Product Details of [ 873-55-2 ]

CAS No. :873-55-2 MDL No. :MFCD00013135
Formula : C6H5NaO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :CHLCPTJLUJHDBO-UHFFFAOYSA-M
M.W : 164.16 Pubchem ID :2723840
Synonyms :

Calculated chemistry of [ 873-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.76
TPSA : 59.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.47
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 0.16
Consensus Log Po/w : -0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.82 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.81 mg/ml ; 0.0354 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.52 mg/ml ; 0.0153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 873-55-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 873-55-2 ]

* 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 [ 873-55-2 ]

[ 873-55-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 873-55-2 ]
  • [ 538-28-3 ]
  • [ 52427-29-9 ]
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  • [ 10226-29-6 ]
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  • [ 67886-01-5 ]
  • 3
  • [ 67442-07-3 ]
  • [ 873-55-2 ]
  • [ 258874-02-1 ]
  • 4
  • [ 873-55-2 ]
  • [ 104146-17-0 ]
  • [ 1161865-80-0 ]
YieldReaction ConditionsOperation in experiment
In dimethyl sulfoxide; at 100℃; for 0.5h; A mixture of <strong>[104146-17-0]4-chlorothiazole-5-carbaldehyde</strong> (0.15 g), benzenesulfinic acid sodium salt (0.25 g) and dimethyl sulfoxide (7.0 mL) was stirred at 1000C for 30 minutes. The mixture was cooled to room temperature, poured onto ice/water (50 mL) and extracted with ethyl acetate. The combined organic extract was washed with saturated aqueous sodium chloride solution and dried over magnesium sulfate. The solvent was removed under reduced pressure to afford the title compound as a tan oil (0.23 g).1H NMR (CDCI3): delta 7.57-7.63 (m, 2H), 7.67-7.73 (m, 1H), 8.11-8.14 (m, 2H), 8.95 (d, J = 0.9 Hz, 1 H), 10.83 (d, J = 0.9 Hz, 1 H).
In dimethyl sulfoxide; at 100℃; for 0.333333h; 4-benzenesulfonylthiazole-5-carbaldehydeA mixture of <strong>[104146-17-0]4-chlorothiazole-5-carbaldehyde</strong> (2.9 g) and benzenesulfinic acid sodium salt (4.9 g) in anhydrous dimethyl sulfoxide (50 ml_) was heated at 1000C for 20 minutes. The resulting solution was cooled then poured onto a mixture of ice and saturated aqueous sodium hydrogen carbonate solution and extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over magnesium sulfate and concentrated under reduced pressure to afford the title compound (5.03 g) as a pale yellow solid.1H NMR (300 MHz, CDCI3): delta 7.56-7.65 (m, 2H); 7.66-7.74 (m, 1 H); 8.09- 8.15 (m, 2H); 8.94 (d, J = 0.9 Hz, 1 H); 10.83 (d, J = 0.9 Hz, 1 H).
  • 5
  • [ 14135-38-7 ]
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  • [ 1394124-47-0 ]
  • 6
  • [ 873-55-2 ]
  • [ 53449-14-2 ]
  • [ 1621182-16-8 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 90℃; for 6h; Example (1)6-Nitro-7-(phenylsulfonyl)quinazolin-4(3H)-one (1) 7-chloro-6-nitroquinazolin-4(3H)-one (2 g, 8.87 mmcl) and benzenesulfinic acid sodium salt (1 .455 g, 8.87 mmol) were suspended in DMF (30 mL) and heated to 90C for 6 h. The reaction mixture was diluted with H20 (30 mL) and the precipitate was collected by vacuum filtration. The resulting solid was dried in vacuo to obtain 6-nitro-7-(phenylsulfonyl)quinazolin-4(3H)-one. 1H-1iMR (500,23 Mhz, [D6]DMSO) L: 12.97 (bs,1H), 8.61 (s, 1H) 8.52 (s, 1H), 8.42 (s, 1H), 8.05 (d, J=7.66 Hz, 2H), 778 (t, J=7.41 Hz, 1H), 7.70 (t, J7.81 Hz, 2H); 13C-NMR (12578 Mhz, [D6JDMSO) I: 159.7, 151.7, 150.2,144.7, 140.0, 1383, 135.15, 132.1, 130.2, 128.6, 127.2, 124.8; HR-MS (ESI, 4500V) m/z calculated for C14H9N3NaO5S (M+Na). 354 0155, found: 354.0146
  • 7
  • [ 4248-19-5 ]
  • [ 89891-69-0 ]
  • [ 873-55-2 ]
  • [ 1621273-04-8 ]
YieldReaction ConditionsOperation in experiment
3.35 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; Formic acid (3.9 mE, 104 mmol) is added to a solution of tert-butyl carbamate (1.90 g, 16.2 mmol), 2-bromo-4- cyanobenzaldehyde (3.41 g, 16.2 mmol) and sodium benzenesulfinate (2.67 g, 16.2 mmol) in a mixture of tetrahydroffiran (7.0 mE) and water (60 mE), and the mixture is stirred at room temperature for 6 days. Water (180 mE) is added, and the precipitate is filtered and washed with water. The precipitate is treated with tert-butyl methyl ether (30 mE), and the mixture is stirred for 30 mm. The precipitate is filtered, washed with tert-butyl methyl ether, and dried. Yield:3.35g. ESI mass spectrum: [(7913r)-M+H]=451, [(8113r)-M+ H]=453; Retention time HPEC: 0.66 mm (X012_S01).
3.35 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; Step 1:tert-Butyl (2-Bromo-4-cyanophenyl)(phenylsulfonyl)methylcarbamateFormic acid (3.9 mL, 104 mmol) is added to a solution of tert-butyl carbamate (1.90 g, 16.2 mmol), <strong>[89891-69-0]2-bromo-4-cyanobenzaldehyde</strong> (3.41 g, 16.2 mmol) and sodium benzenesulfinate (2.67 g, 16.2 mmol) in a mixture of tetrahydrofuran (7.0 mL) and water (60 mL),and the mixture is stirred at room temperature for 6 days. Water (180 mL) is added, and the precipitate is filtered and washed with water. The precipitate is treated with tert-butyl methyl ether (30 mL), and the mixture is stirred for 30 mm. The precipitate is filtered, washed with tert-butyl methyl ether, and dried. Yield: 3.35 g. ESI mass spectrum: [(79Br)- M+H] = 451, [(81Br)-M+H] = 453; Retention time HPLC: 0.66 min(XO12SO1).
3.35 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; Formic acid (3.9 mL, 104 mmol) is added to a solution of tert-butyl carbamate (1.90 g, 16.2 mmol), <strong>[89891-69-0]2-bromo-4-cyanobenzaldehyde</strong> (3.41 g, 16.2 mmol) and sodium benzenes-ulfinate (2.67 g, 16.2 mmol) in a mixture of tetrahydrofurane (7.0 mL) and water (60 mL). The mixture is stirred at room temperature for 6 days. Water (180 mL) is added and the precipitate is filtered and washed with water. The precipitate is treated with tert-butyl methyl ether (30 mL), and the mixture is stirred for 30 min. The precipitate is filtered, washed with tert-butyl methyl ether and dried. Yield: 3.35 g. ESI mass spectrum: [(79Br)-M+H]+=451, [(81Br)-M+H]+=453; Retention time HPLC: 0.66 min (method X012_S01).
95.2 g With formic acid; In tetrahydrofuran; water; at 15 - 25℃; for 144.0h; Formic acid (65.2 mL, 1.73 mol) is added to a mixture of tert-butyl carbamate (31.6 g, 270 mmol), <strong>[89891-69-0]3-bromo-4-formylbenzonitrile</strong> (56.7 g, 270 mmol), sodium benzenesulfinate (44.3 g, 270 mmol), tetrahydofuran (170 mL) and water (340 mL). The mixture is stirred at room temperature for 6 days, and the precipitate is filtered. The precipitate is digested in acetonitrile (300 mL), filtered and washed with cold acetonitrile. Yield: 95.2 g. ESI mass spectrum: [(79Br)-M+H]+ = 451, [(81Br)-M+H]+ = 453; Retention time HPLC: 0.66 min (X012_S01).
26.8 g With formic acid; In tetrahydrofuran; water; at 20℃; for 144.0h; 3-Bromo-4-formyl-benzonitrile (20.5 g, 97.7 mmol), benzenesulfmic acid sodium salt (16.03 g, 97.6 mmol) and tert-butylcarbamate (11.4 g, 97.7 mmol) are suspended in water (312 mL) and THF (78 mL). Formic acid (28.8 g, 625 mmol) is added and the solution is stirred at room temperature for 6 days. Water (300 mL) is added and the precipitate is filtered off, washed with water and dried. The crude product is further purified by precipitation from tert-butylmethylether. Yield: 26.8 g; ESI mass spectrum: [M+Na]+ = 473 (bromine isotope pattern).

  • 8
  • [ 54221-96-4 ]
  • [ 4248-19-5 ]
  • [ 873-55-2 ]
  • tert-butyl [(6-methoxypyridin-2-yl)(phenylsulfonyl)methyl]carbamate [ No CAS ]
  • 9
  • [ 1520-70-3 ]
  • [ 873-55-2 ]
  • [ 2225-19-6 ]
YieldReaction ConditionsOperation in experiment
45% With dichloro bis(acetonitrile) palladium(II); silver(I) acetate; In 1,4-dioxane; dimethyl sulfoxide; at 120℃; for 24h;Inert atmosphere; Schlenk technique; General procedure: Under the argon atmosphere, a Schlenk tube (15 mL) equipped with a magnetic bar was loaded with the sulfonamide 1 (0.5 mmol), sodium arylsulfinates 2 (0.6 mmol, 1.2 equiv.), Pd(MeCN)2Cl2 (6.5 mg, 5 molpercent) and AgOAc (166.9 mg, 1.0 mmol) in one portion. Then, the mixture of 1,4-dioxane/DMSO (3.5 mL in a 9:1 ratio) was added to obtain a clear solution and the reaction mixture was allowed to stir at 120 °C for 24 h. After cooling to room temperature, the mixture was filtered through a short celite pad and washed with dichloromethane (15 mL 3). The filtrate was concentrated and the oily crude product was purified by column chromatography using silica gel (200-300 mesh) as stationary phase and a petroleum ether and ethyl acetate (3/1) as eluent to give the N-aryl sulfonamides 3 in noted yields.
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  • [ 939-57-1 ]
  • [ 873-55-2 ]
  • [ 56361-21-8 ]
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