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[ CAS No. 26638-53-9 ] {[proInfo.proName]}

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Chemical Structure| 26638-53-9
Chemical Structure| 26638-53-9
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Quality Control of [ 26638-53-9 ]

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Product Details of [ 26638-53-9 ]

CAS No. :26638-53-9 MDL No. :MFCD07368146
Formula : C14H10ClNO3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :RGOFXWXKWORKIP-UHFFFAOYSA-N
M.W : 307.75 Pubchem ID :14950938
Synonyms :

Calculated chemistry of [ 26638-53-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.83
TPSA : 62.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0356 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0554 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.33
Solubility : 0.00146 mg/ml ; 0.00000473 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.91

Safety of [ 26638-53-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 26638-53-9 ]

* 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 [ 26638-53-9 ]

[ 26638-53-9 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 26638-53-9 ]
  • [ 26723-60-4 ]
YieldReaction ConditionsOperation in experiment
95% Example 13-Chloro-6-methyldibenzo[c,/][1,2]thiazepin-11 (6W)-ol S,S-dioxideTo a solution of compound of Formula Il (62.5 g) in methanol (500 ml) was charged sodium borohydride (15.04 g) at 0-5 °C. The reaction mass was stirred for 30 minutes at 0-5 0C, and for 30-60 minutes at RT. After the completion of the starting material, the solid was filtered and washed with methanol. The solid compound was dried until constant weight to provide the title compound in 90-95percent yield.
  • 3
  • [ 26638-53-9 ]
  • [ 26638-66-4 ]
  • 4
  • [ 26638-53-9 ]
  • [ 141528-85-0 ]
  • 5
  • [ 26638-53-9 ]
  • [ 141528-86-1 ]
  • 6
  • [ 26638-53-9 ]
  • [ 141528-29-2 ]
  • 7
  • [ 26638-53-9 ]
  • [ 75-08-1 ]
  • 3-(ethylthio)-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% To a suspension of NaH (60percent dispersion in mineral oil, 28.0 mg, 0.700 mmol ) in anhydrous DMF (0.67 mL) was added ethanethiol (50 muL, 0.675 mmol) , and the resulting mixture was stirred at room temperature for 15 minutes . Ketone 3f (154 mg, 0.500 mmol) was then added, and the mixture was stirred for 1.75 h at room temperature. The reaction was quenched with water (10 mL) and extracted with CH2CI2 (10 mL, 2 x 5 mL) . The combined organics were washed with water (20 mL) , dried over NarjSC and concentrated to give a yellow oil still containing residual DMF (mostly removed by heating under high vacuum) . When a small qua ity of Et20 (~3 mL) was added to this oil, fine white needles crystallized from the mixture. After cooling on ice, the supernatant was removed by pipette and the crystals were washed with several small portions of ice-cold Et^O and then dried in vacuo to provide pure ketone 3z as 20273 154 fine white needles (108 mg, 65percent) . NMR (400 MHz, CDC13) delta 8.30 (del, J = 8.0, 1.1 Hz, 1H) , 7.89 (d, J = 8.2 Hz, 1H) , 7.75 (d, J = 1.6 Hz, 1H), 7.64 - 7.58 (m, 1H) , 7.49 (dd, J 8.2, 1.7 Hz, 1H) , 7.40 - 7.31 (m, 2H) , 3.32 (s, 3H) , 3.09 (q, J = 7.4 Hz, 2H) , 1.40 (t, J = 7.4 Hz, 3H) ; 13C NMR (101 MHz , CDC13) delta 189.6, 145.3, 141.4, 137.5, 134.7, 132.3, 132.2, 132.0, 131.63, 130.3, 126.3, 125.1, 122.5, 39.2, 26.3, 13.8; LR-MS calcd. for CieHieNC Sa [M+H]+ 334.06, found 334.24.
  • 8
  • [ 26638-53-9 ]
  • 3-(benzyloxy)-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]
  • 9
  • [ 26638-53-9 ]
  • 6-methyl-5,5-dioxido-11-oxo-6,11-dihydrodibenzo[c,f][1,2]thiazepin-3-yl acetate [ No CAS ]
  • 10
  • [ 26638-53-9 ]
  • 3,11-dihydroxy-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide [ No CAS ]
  • 11
  • [ 26638-53-9 ]
  • C14H12ClNO3S [ No CAS ]
  • 12
  • [ 26638-53-9 ]
  • 3-fluoro-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With cesium fluoride; In dimethyl sulfoxide; at 180℃; for 0.333333h; Ketone 3f (462 mg, 1.50 mitio1) and cesium fluoride (684 mg, 4.50 mmol) were combined, anhydrous DMSO (3.0 mL) was added, and the mixture was heated to 180 °C for 20 rtiin. After cooling to room temperature, the reaction was diluted with water (60 mL) and extracted with CH2CI2 (20 mL, 2 x 15 mL) . The combined organics were washed with water (50 mL) , dried over Na-S04, and concentrated to give a yellow glass . This was purified by column chromatography (CH2CI2 : Hexanes - 8:2) to yield ketone 3g as a white solid (215 mg, 49percent) . XH NMR (400 MHz , CDC13) delta 8.32 (dd, J = 8.1, 1.6 Hz, 1H) , 8.03 (dd, J = 8.6, 5.1 Hz, 1H) , 7.71 - 7.62 (m, 2H) , 7.43 - 7.34 (m, 3H) , 3.36 (s, 3H) ; 13C NMR (126 MHz, CDC13) (additional peaks due to C-F coupling) delta 189.4, 165.2, 163.2, 141.3, 139.5, 139.4, 135.1, 134.8, 134.8, 132.5, 132.3, 131.2, 126.4, 124.9, 120.5, 120.3, 113.3, 113.1, 39.2; LR-MS calcd. for C1 H11 FNC S [M+H]+ 292.04, found 292.12.
  • 13
  • [ 26638-53-9 ]
  • 9-bromo-3-chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With iron(III) chloride; N-Bromosuccinimide; In dichloromethane; acetonitrile; at 20℃; for 17h; N-bromosuccinimide (187 mg, 1.05 mmol) was added portionwise to a solution of ketone 3f (308 mg, 1.0 mmol) and FeCla (324 mg, 2.0 mmol) in CH2CI2 (10 mL) and CH3CN (5 mL) , and the reaction mixture was stirred at room temperature for 3 h. Additional W-bromosuccinimide (187 mg, 1.05 mmol) was then added and the reaction mixture was stirred at room temperature for a further 14 h. The reaction mixture was washed with water and brine and dried over NaSCli. The crude product was purified by column chromatography ( CH2CI2 : hexane - 2:1) followed by crystallization from MeOH. The product 3k was obtained as a white solid (290 mg, 75 percent) . XH NMR (400 MHz, Acetone-dg) 3 8.31 (d, J = 2.5 Hz, 1H) , 8.00 - 7.96 (m, 1H) , 7.95 - 7.89 (m, 3H) , 7.58 (d, J = 8.7 Hz, 1H) , 3.44 (s, 3H) ; 13C NMR (101 MHz, Acetone-dg) delta 189.6, 142.0, 139.1, 139.0, 138.4, 135.3, 134.7, 134.3, 132.8, 127.9, 125.8, 119.4, 39.3; LR-MS calcci. for C ,HioBrClN03S [M+H]+ 387.92, found 388.63.
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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