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[ CAS No. 111600-83-0 ] {[proInfo.proName]}

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Chemical Structure| 111600-83-0
Chemical Structure| 111600-83-0
Structure of 111600-83-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 111600-83-0 ]

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Product Details of [ 111600-83-0 ]

CAS No. :111600-83-0 MDL No. :MFCD12026322
Formula : C4H4BrNS Boiling Point : No data available
Linear Structure Formula :- InChI Key :IIMLZWMRQNCPTM-UHFFFAOYSA-N
M.W : 178.05 Pubchem ID :15020997
Synonyms :

Calculated chemistry of [ 111600-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.78
TPSA : 41.13 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.19 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.232 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.524 mg/ml ; 0.00294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 111600-83-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 111600-83-0 ]

* 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 [ 111600-83-0 ]

[ 111600-83-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20485-41-0 ]
  • [ 111600-83-0 ]
  • 2
  • [ 111600-83-0 ]
  • [ 72287-26-4 ]
  • tert-butyl N-tert-butoxycarbonyl-N-[[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate [ No CAS ]
  • tert-Butyl N-tert-butoxycarbonyl-N-[[2-cyano-4-(4-methylthiazol-5-yl)phenyl]methyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With potassium carbonate; Step 4 To a solution of tert-butyl N-tert-butoxycarbonyl-N-[[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (2.2 g, 4.80 mmol, 1 eq), 5-bromo-4-methyl-thiazole (940 mg, 5.28 mmol, 1.1 eq) in dioxane (20 mL) and water (4 mL) was added potassium carbonate (1.66 g, 12.00 mmol, 2.5 eq) and <strong>[72287-26-4](1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride</strong> (351 mg, 0.48 mmol, 0.1 eq) under nitrogen. The reaction mixture was stirred at 100 C. for 12 hours. Water (100 mL) was added to the mixture, the resulting mixture was extracted with ethyl acetate (50 mL*3). The combined organic phase was washed with brine (50 mL), dried over sodium sulfate, filtered and concentrated in vacuum. The residue was purified by silica gel chromatography (petroleum ether:ethyl acetate=100:1 to 1:1). tert-Butyl N-tert-butoxycarbonyl-N-[[2-cyano-4-(4-methylthiazol-5-yl)phenyl]methyl]carbamate (1.7 g, 3.96 mmol, 82% yield) was obtained as a light yellow solid.
  • 3
  • [ 111600-83-0 ]
  • [ 72287-26-4 ]
  • [ 73183-34-3 ]
  • 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium acetate; Step 5 To a solution of 5-bromo-4-methyl-thiazole (800 mg, 4.49 mmol, 1 eq) and 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (1.37 g, 5.39 mmol, 1.2 eq) in dioxane (10 mL) was added 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride (164 mg, 0.22 mmol, 0.05 eq) and potassium acetate (882 mg, 8.99 mmol, 2 eq). The reaction mixture was stirred at 100 C. for 12 h. The reaction mixture was filtered and concentrated under reduced pressure to give 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiazole (1 g, crude) as a brown oil which was used without purification.
  • 4
  • [ 111600-83-0 ]
  • [ 489446-42-6 ]
  • tert-butyl N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; water; at 90℃; for 2h;Inert atmosphere; To a solution of 5-bromo-4-methyl-1,3-thiazole (1.9 g, 10.7 mmol) in dioxane (19 mL) were added H2O (1.9 mL), <strong>[489446-42-6][4-([[(tert-butoxy)carbonyl]amino]methyl)phenyl]boronic acid</strong> (4.0 g, 16.0 mmol), Na2CO3 (2.3 g, 21.3 mmol) and Pd(dppf)Cl2·CH2Cl2 (871.4 mg, 1.1 mmol). The mixture was purged with N2 for 3 times and was stirred at 90 oC for 2 hours under N2 atmosphere. The resulting mixture was cooled to room temperature, diluted with water (50 mL) and extracted with ethyl acetate (3 x 50 mL). The combined organic layers was washed with brine (2 x 30 mL) and dried over anhydrous sodium sulfate. After filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluted with petroleum ether in ethyl acetate (v/v = 1/1) to afford tert-butyl N-[[4-(4-methyl-1,3-thiazol- 5-yl)phenyl]methyl]carbamate (3 g, 91%) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) d 8.98 (s, 1H), 7.53-7.42 (m, 3H), 7.33 (d, J = 8.0 Hz, 2H), 4.16 (d, J = 6.2 Hz, 2H), 2.45 (s, 3H), 1.40 (s, 9H). LC/MS (ESI, m/z): [(M + 1)]+ = 305.2
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