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[ CAS No. 302964-24-5 ] {[proInfo.proName]}

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Chemical Structure| 302964-24-5
Chemical Structure| 302964-24-5
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Product Details of [ 302964-24-5 ]

CAS No. :302964-24-5 MDL No. :MFCD10000630
Formula : C11H10ClN3OS Boiling Point : -
Linear Structure Formula :- InChI Key :VVOXTERFTAJMAA-UHFFFAOYSA-N
M.W : 267.73 Pubchem ID :21911644
Synonyms :

Calculated chemistry of [ 302964-24-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.71
TPSA : 96.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0798 mg/ml ; 0.000298 mol/l
Class : Soluble
Log S (Ali) : -4.45
Solubility : 0.00957 mg/ml ; 0.0000357 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.00935 mg/ml ; 0.0000349 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.41

Safety of [ 302964-24-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 302964-24-5 ]

* 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 [ 302964-24-5 ]

[ 302964-24-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 127116-19-2 ]
  • [ 302964-24-5 ]
  • [ 302962-49-8 ]
YieldReaction ConditionsOperation in experiment
83.2% In 1,4-dioxane; at 75℃; for 3h; 13.4 g (50 mmol) of 2-amino-N- (2-chloro-6-methylphenyl) thiazole-5-carboxamideMethyl-4-chloro-6- (4-hydroxyethyl-piperidinyl) pyrimidine15.4 g (60 mmol)In 1,4-dioxane at 75 C3 hours,Dumped into the water,The organic phase was concentrated and washed with water, then recrystallized from methanol and dried to obtain 20.3 g of dasatinib. The yield was 83.2% and the purity was 99.71%.
With potassium carbonate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; at 100 - 110℃; for 20h; To a 250 ml of round bottom flask were charged compound 5C (1.9g, 7.1 mmol), compound 7C (1.5 g, 5.9 mmol), K2CO3 (16g, 115.7 mmol), Pd (OAc) 2 (52 mg, 0.23 mmol) and BINAP (291 mg, 0.46 mmol). The flask was placed under vacuum and flushed with nitrogen. Toluene was added (60 ml). The suspension was heated to 100-110C and stirred at this temperature for 20h. After cooling to room temperature, the mixture was applied to a silica gel column. The column was first eluted with EtOAC, and then with 10% of MeOH in EtOAC. Finally, the column was washed with 10% 2M ammonia solution in MeOH/90% EtOAC. The fractions which contained the desired product were collected and concentrated to give compound IV as a yellow solid (2.3 g).
  • 2
  • [ 863127-76-8 ]
  • [ 17356-08-0 ]
  • [ 302964-24-5 ]
YieldReaction ConditionsOperation in experiment
98.8% 23.9 g (100 mmol) of N- (2-chloro-6-methylphenyl) -3-ethoxyacrylamide was mixed with 7.2 g (35 mmol) of iodine monobromide at room temperature,And 10.9 g (50 mmol) of 1-butyl-3-methylimidazolium bromide were added to a flask and stirred in 120 ml of THFAnd the temperature was raised to 40 C. 22.8 g (300 mmol) of thiourea was added to the mixture obtained by the above-mentioned mixingThe reaction was stirred for 1.5 hours, cooled to room temperature, poured into ice water, extracted with methylene chloride, the organic phase was concentrated, washed with water and then ethanolAnd then dried to obtain 26.4 g of 2-amino-N- (2-chloro-6-methylphenyl) thiazole-5-carboxamide in a yield of 98.8%purity99.61%.
90% Example 2; [0164] To a mixture of compound 1 (5.30 g, 22.1 1 mmol) in 1 ,4-dioxane (100 mL) and water (70 mL) was added NBS (4,40 g, 24,72 mmol) at -10 to 0C. The slurry v/as warmed and stirred <n="55"/>at 20-22C, for 3 h. Thiourea (1 ,85 g, 26, 16 mmol) was added and the mixture heated to 100C. After 2 h, the resulting solution was cooled to 20-22C and cone, ammonium hydroxide (6 mL) was added dropwise. The resulting slurry was concentrated under vacuum to about half volume and cooled to 0-5 "C. The solid was collected by vacuum filtration, washed with cold water, and dried to give 5.4 g (90% yield) of compound 2 as deep-yellow solids, 1H NMR (500 MHz1 DMSOd6) delta 2, 19 (s, 3H), 7.09-7.29 (m, 2H, J=7,5), 7.29-7,43 (d, IH, J=7,5), 7.61 (s, 2H)1 7,85 (s, IH)1 9.63 (s, IH); ESI-MS: calcd for (Cl 1H10C1N3OS) 267, found 268 MH+),
90% Example 2[0157] To a mixture of compound 1 (5.30 g, 22.11 mmol) in 1,4-dioxane (100 mL) and water (70 mL) was added NBS (4.40 g, 24.72 mmol) at -10 to 0 C. The slurry was warmed and stirred at 20-22 C for 3 h. Thiourea (1.85 g, 26.16 mmol) was added and the mixture heated to 100 C. After 2 h, the resulting solution was cooled to 20-22 C and cone, ammonium hydroxide (6 mL) was added drop wise. The resulting slurry was concentrated under vacuum to about half volume and cooled to 0-5 C. The solid was collected by vacuum filtration, washed with cold water, and dried to give 5.4 g (90% yield) of compound 2 as deep-yellow solids. 1H NMR (500 MHz, DMSO-d6) delta 2.19 (s, 3H), 7.09-7.29 (m, 2H, J=7.5), 7.29-7.43 (d, IH, J=7.5), 7.61 (s, 2H), 7.85 (s, IH), 9.63 (s, IH); ESI-MS: calcd for (C?HioClN3OS) 267, found 268 MH+).
213 g E)-<strong>[863127-76-8]N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide</strong> compound of formula-8 (240 gm) was added to a mixture of N-bromosuccinimide (267.1 gm), water (960 ml) and 1,4-dioxane (480 ml) at 25-30C and stirred the reaction mixture for 3 hours at the same temperature. Thiourea (76.8 gm) was added to the reaction mixture at 25-30C. Heated the reaction mixture to 65-70C and stirred for 2 hours at the same temperature. Cooled the reaction mixture to 15-20C. The reaction mixture was added slowly to a pre-cooled (15-20C) aqueous ammonia solution (600 ml of ammonia in 960 ml of water) at 15-20C and stirred the reaction mixture for 2 hours at same temperature. Filtered the precipitated solid and washed with water. Water was added to the obtained compound and stirred for 40 minutes at 25-30C. Filtered the precipitated solid, washed with water and dried to get the title compound. Yield: 213 gm; MR.: 195-200C; HPLC Purity: 98.77%.

  • 3
  • [ 863127-76-8 ]
  • [ 302964-24-5 ]
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