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[ CAS No. 7238-61-1 ] {[proInfo.proName]}

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Chemical Structure| 7238-61-1
Chemical Structure| 7238-61-1
Structure of 7238-61-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7238-61-1 ]

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Product Details of [ 7238-61-1 ]

CAS No. :7238-61-1 MDL No. :MFCD06660130
Formula : C4H4BrNS Boiling Point : -
Linear Structure Formula :- InChI Key :KLFWJAAGXUDNIS-UHFFFAOYSA-N
M.W : 178.05 Pubchem ID :551541
Synonyms :

Calculated chemistry of [ 7238-61-1 ]      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) : 1.94
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 : 2.15

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 : 2.61

Safety of [ 7238-61-1 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H227-H302-H315-H318-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7238-61-1 ]

* 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 [ 7238-61-1 ]

[ 7238-61-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7238-61-1 ]
  • [ 175883-62-2 ]
  • 4-methyl-2-(4-methoxy-3-methylphenyl)-thiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 12h;Inert atmosphere; To a solution of 2-bromo-4-methylthiazole (1.0 g, 5.6 mmol) in DMF:H20 (10:1, 3.0 ml) was added sodium carbonate (0614) (1.19 g, 0.0112 mole) followed addition of 1,1'- bis ( diphenylphosphino) ferrocene-palladium ( II ) di chloride (0615) dichloromethane (0.457 g, 5.6 mmol) under nitrogen atmosphere. 4-Methoxy-3-methylphenylboronic acid (1.38 g, 8.41 mmol) was added to the reaction mixture and then it was stirred at 100C for 12h. The reaction mixture was diluted with ethyl acetate (50 mL) and washed with water (3 x 50 mL) , dried over sodium sulfate and evaporated to dryness. The crude was purified by column chromatography to afford 2- ( 4-methoxy-3-methylphenyl ) - 4-methylthiazoleas as a yellow viscous oil (0.80 g, Yield: (0616) 65%) . (0617) 1R NMR (CDCI3) : delta 7.73-7.71 (m, 2H) , 6.84 (d, J = 9.2 Hz, 1H) , 6.79-6.78 (m, 1H) , 3.87 (s, 3H) , 2.48 (s, 3H) , 2.26 (s, 3H) .
1 g With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; water; at 80℃; for 8h; Reference Production Example 39 A mixture of 1.86 g of <strong>[175883-62-2]4-methoxy-3-methylphenylboronic acid</strong>, 2.00 g of 2-bromo-4-methylthiazole, 0.46 g of [1,1'-bis(diphenylphosphino) ferrocene]palladium (II) dichloride dichloromethane adduct, 4.05 g of sodium carbonate, 50 mL of dioxane, and 50 mL of water was stirred at 80 C. for 8 hours. After cooling, the reaction mixture was filtered and the filtrate was extracted with ethyl acetate. The organic layer was washed with water and a saturated saline solution, dried over anhydrous sodium sulfate, and then concentrated under reduced pressure. The residue thus obtained was subjected to silica gel column chromatography to obtain 1.00 g of 4-methyl-2-(4-methoxy-3-methylphenyl)-thiazole (C39A). 1H-NMR (CDCl3) delta: 7.73-7.71 (2H, m), 6.84 (1H, d, J=8.8 Hz), 6.78 (1H, d, J=1.0 Hz), 3.87 (3H, s), 2.49 (3H, d, J=0.7 Hz), 2.26 (3H, s).
  • 2
  • [ 7238-61-1 ]
  • [ 454482-11-2 ]
  • C10H14N2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
40.8% With bis-triphenylphosphine-palladium(II) chloride; potassium acetate; In 1,4-dioxane; for 16h;Inert atmosphere; To a solution of compound G1 (3 g, 16.8 mmol) , compound G2 (4.5 g, 20.2 mmol) , tetrakis (triphenylphosphine) palladium (0) (1.96 g, 1.7 mmol) in 1, 4-dioxane (120 mL) was added potassium acetate (3.3 g, 33.6 mmol) and the reaction was stirred at 100 for 16 hours under nitrogen atmosphere. The reaction mixture was concentrated under reduced pressure. The residue was diluted with water (100 mL) , extracted with EtOAc (100 mL × 3) . The organic layers were washed with brine (100 mL) , dried over anhydrous Na 2SO 4 and concentrated under vacuum to afford crude product, which was purified by silica gel chromatography (elution gradient: DCM/MeOH, 8/1, v/v) . Pure fractions were evaporated to dryness to afford compound G3 (1.6 g) as a brown oil, yield: 40.8%. LCMS: Rt = 0.64 min, MS Calcd.: 194.1, MS Found: 194.9 [M+H] +.
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