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[ CAS No. 51618-30-5 ] {[proInfo.proName]}

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Chemical Structure| 51618-30-5
Chemical Structure| 51618-30-5
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Quality Control of [ 51618-30-5 ]

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Product Details of [ 51618-30-5 ]

CAS No. :51618-30-5 MDL No. :MFCD09880848
Formula : C7H4BrNS2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KNFZKHAWHVYFFI-UHFFFAOYSA-N
M.W : 246.15 Pubchem ID :11322553
Synonyms :

Calculated chemistry of [ 51618-30-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.71
TPSA : 76.12 ?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 : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 5.42
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0293 mg/ml ; 0.000119 mol/l
Class : Soluble
Log S (Ali) : -4.37
Solubility : 0.0106 mg/ml ; 0.000043 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0284 mg/ml ; 0.000115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 51618-30-5 ]

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

Application In Synthesis of [ 51618-30-5 ]

* 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 [ 51618-30-5 ]

[ 51618-30-5 ] Synthesis Path-Downstream   1~12

YieldReaction ConditionsOperation in experiment
100% In ethanol;Reflux; General procedure: a) 6-Fluoro-benzooxazole-2-thiol (1a) 2-amino-5-fluoro-phenol (10 g, 79 mmol) is placed in the presence of potassium O-ethylcarbonodithioate (27.7 g, 173 mmol) in 100 mL of ethanol at reflux overnight. After reduction to dryness the residue is triturated in a solution of HCl 1N, filtered and then rinsed with HCl 1N. After drying under vacuum, 13.8 g of a brown solid is isolated (quantitative yield).
  • 2
  • [ 28563-38-4 ]
  • [ 367-24-8 ]
  • [ 51618-30-5 ]
  • 3
  • [ 51618-30-5 ]
  • [ 80945-86-4 ]
YieldReaction ConditionsOperation in experiment
96% General procedure: A mixture of the 2-mercaptobenzo[d]thiazole (>1 g, 1 equiv) and sul-furyl chloride (10 equiv) was stirred at 20-25 C for 15 min. Next, H 2 O(2 equiv) was added and the mixture was stirred at 20-25 C for anadditional 3 h. A sample was taken, quenched with MeCN/H 2 O (2:1)and analyzed by HPLC. After completion of the reaction, the mixturewas diluted with MeCN (5 volumes) and slowly quenched with H 2 O(20 volumes). The product precipitated from the aqueous solution.The solid was collected and washed with H 2 O. Drying under vacuumafforded the pure product. In the case of the liquid product 2-chloro-benzo[d]thiazole (13), the reaction mixture was extracted withEtOAc. The organic layer was then dried and concentrated to affordthe product as an oil.
  • 4
  • [ 367-24-8 ]
  • [ 140-89-6 ]
  • [ 51618-30-5 ]
  • 5
  • [ 615-57-6 ]
  • [ 51618-30-5 ]
YieldReaction ConditionsOperation in experiment
With carbon disulfide; sodium methylate; In N-methyl-acetamide; water; (a) 205 g of carbon disulfide are added dropwise to a stirred suspension of 135 g of sodium methylate in 1.3 l of dimethylformamide, under a nitrogen atmosphere. During this addition, the temperature of the reaction mixture rises to about 70 C. A solution of 288 g of 2,4-dibromoaniline in 300 ml of dimethylformamide is added dropwise at an internal temperature of 70-80 C. in the course of about 30-60 minutes. Thereafter, the internal temperature is increased to 100, with good reflux cooling, and is maintained at this level for about 14 hours, and the reaction mixture is then cooled, stirred into 6 l of water and acidified. The 6-bromo-2-mercaptobenzothiazole which precipitates is filtered off and washed with water. After drying in vacuo, 272 g (96.3% of theory, relative to the 2,4-dibromoaniline employed) of 6-bromo-2-mercaptobenzothiazole are obtained in a purity sufficient for further reactions. A purified sample had a melting point of 278.
  • 6
  • [ 600-00-0 ]
  • [ 51618-30-5 ]
  • [ 1192214-96-2 ]
  • 7
  • [ 51618-30-5 ]
  • [ 535-11-5 ]
  • [ 1192215-03-4 ]
  • 8
  • [ 75-15-0 ]
  • [ 615-57-6 ]
  • [ 51618-30-5 ]
  • 9
  • [ 52462-29-0 ]
  • [ 51618-30-5 ]
  • [Ru(η6-cymene)Cl2(6-bromo-2-mercaptobenzothiazole)] [ No CAS ]
  • 10
  • [ 66416-72-6 ]
  • [ 140-89-6 ]
  • [ 51618-30-5 ]
YieldReaction ConditionsOperation in experiment
78.7% With copper(l) chloride; In N,N-dimethyl-formamide; at 110℃; for 6h;Inert atmosphere; Sealed tube; General procedure: A 25 mL Wattecs reaction tube was charged with 2-haloaniline 1 (0.6 mmol), potassium O-ethyl dithiocarbonate 2 (1.8 mmol),CuCl (0.06 mmol), and DMF (2 mL). The reaction vessel was flushed with argon three times and sealed. Then the mixture was stirred electromagnetically in an oil bath at 110C for 6 h.The reaction process was monitored by TLC on silica gel. After the reaction was completed, the reaction mixture was cooled to room temperature, and then HCl (3 mL, 3 mol/L) was added and stirred for another 30 min. The reaction mixture solution was extracted by ethyl acetate (3 × 20 mL). Subsequently, the combined organic solutions were dried by anhydrous sodium sulfate and the target product was purified by chromatography on a silica gel column (eluent: petroleum ether/ethyl acetate) togive the corresponding pure product 3. Complete characterization characterizationof the products (all known) is found in the Supplemental Materials (Figures S1-S13).
72% With iron(III) trifluoride; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In N,N-dimethyl-formamide; at 110℃; for 18h;Inert atmosphere; Sealed tube; General procedure: A 25 mL reaction tube was charged with 2-haloaniline 1 (0.6 mmol), potassium o-ethyldithiocarbonate 2 (1.8 mmol), FeF3 (0.06 mmol), 2,2?-bis(diphenylphosphino)-1,1?-binaphthyl (0.03 mmol) and DMF (4 mL). The reaction vessel was flushed with argon for three times and sealed. Then the mixture was stirred electromagnetically in an oil bath at 110 for 3 - 21 hours. The reaction process was monitored by TLC on silica gel. After the reaction was completed, the reaction mixture was cooled to room temperature, then 4 mL HCl (3mol/L) was added and stirred for 30 minutes. Then the reaction mixture solution was extracted by ethyl acetate (3*20 mL). Subsequently, the combined organic solution were dried by anhydrous sodium sulfate and the target product was purified by silica gel colum chromatography (eluent: petroleum ether / ethylacetate) to give the corresponding pure product 3.
  • 11
  • [ 615-57-6 ]
  • [ 140-89-6 ]
  • [ 51618-30-5 ]
YieldReaction ConditionsOperation in experiment
97.3% With copper(l) chloride; In N,N-dimethyl-formamide; at 110℃; for 6h;Inert atmosphere; Sealed tube; General procedure: A 25 mL Wattecs reaction tube was charged with 2-haloaniline 1 (0.6 mmol), potassium O-ethyl dithiocarbonate 2 (1.8 mmol),CuCl (0.06 mmol), and DMF (2 mL). The reaction vessel was flushed with argon three times and sealed. Then the mixture was stirred electromagnetically in an oil bath at 110C for 6 h.The reaction process was monitored by TLC on silica gel. After the reaction was completed, the reaction mixture was cooled to room temperature, and then HCl (3 mL, 3 mol/L) was added and stirred for another 30 min. The reaction mixture solution was extracted by ethyl acetate (3 × 20 mL). Subsequently, the combined organic solutions were dried by anhydrous sodium sulfate and the target product was purified by chromatography on a silica gel column (eluent: petroleum ether/ethyl acetate) togive the corresponding pure product 3. Complete characterization characterizationof the products (all known) is found in the Supplemental Materials (Figures S1-S13).
80% In N,N-dimethyl-formamide; at 120 - 130℃;Inert atmosphere; General procedure: A round-bottomed flask was charged with 2-bromoaniline or 2-fluoro-aniline (>3 g, 1.0 equiv) and potassium O-ethyl carbonodithioate(1.5-1.7 equiv). The mixture was dissolved in DMF (10 volumes) andheated to 120-130 C until the aniline was fully consumed (3-14 h).The reaction mixture was cooled to r.t. and filtered. The filtrate wasdiluted with H 2 O (50 volumes) and the pH was adjusted to 1-2 usingaqueous 2 M HCl. The solid precipitate was collected, washed withH 2 O and dried to yield the pure product.
  • 12
  • (difluoromethyl)triphenylphosphonium trifluoromethanesulfonate [ No CAS ]
  • [ 51618-30-5 ]
  • 6-bromo-2-((difluoromethyl)thio)benzo[d]thiazole [ No CAS ]
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? 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 ? 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 ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? 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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