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[ CAS No. 131748-98-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 131748-98-6
Chemical Structure| 131748-98-6
Chemical Structure| 131748-98-6
Structure of 131748-98-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 131748-98-6 ]

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Product Details of [ 131748-98-6 ]

CAS No. :131748-98-6 MDL No. :MFCD22544102
Formula : C5H3ClF3NS Boiling Point : -
Linear Structure Formula :- InChI Key :BKPIMPPWENQHIS-UHFFFAOYSA-N
M.W : 201.60 Pubchem ID :15171128
Synonyms :

Calculated chemistry of [ 131748-98-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.88
TPSA : 41.13 Ų

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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 4.1
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.364 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.318 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.125 mg/ml ; 0.000621 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 131748-98-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 131748-98-6 ]

* 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 [ 131748-98-6 ]

[ 131748-98-6 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
R.14 REFERENCE EXAMPLE 14 A solution of 0.80g of the above produce in 2ml of 1,2-dichloroethane was dropwise added to a mixture of 0.4ml of thionyl chloride and lml of 1,2-dichloroethnae at 40° C., taking for 10 minutes, followed by stirring for an hour at the same temperature. Dichloromethane (2ml) and water (2ml) were added to the reaction mixture, which was adjusted to pH 7 (in the aqueous layer) by addition of sodium bicarbonate under stirring. The organic layer was separated and the aqueous layer was extracted with dichloromethane. The combined organic layers were filtered to remove an insoluble substance. The resulting layer was washed with a saturated saline solution, dried over anhydrous magnesium sulfate and concentrated to obtain 0.74g of 5-(chloromethyl)-2-(trifluoromethyl)thiazole as red brown liquid. 1 H-NMR(CDCl3) 4.84(2H,s), 7.90(1H,s).
  • 2
  • [ 461-89-2 ]
  • 5-(chloromethyl)-2-(trifluoromethyl)thiazole [ No CAS ]
  • (R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-ol [ No CAS ]
  • (R)-5-[4-(3-chloro-4-fluorophenyl)-5-hydroxy-5,6-dihydropyridin-1(2H)-yl]-2-[2-(trifluoromethyl)thiazol-5-yl]methyl}-1,2,4-triazin-3(2H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
26% Synthesis Example 43 (R)-5-[4-(3-Chloro-4-fluorophenyl)-5-hydroxy-5,6-dihydropyridin-1(2H)-yl]-2-[2-triflu oromethyl)thiazol-5-yl]methyl}-1,2,4-triazin-3(2H)-one (0323) To an acetonitrile solution (60 muL) of 1,2,4-triazine-3,5-dione (20.0 mg, 0.177 mmol), (R)-4-(3-chloro-4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-ol (48.3 mg, 0.212 mmol), N,O-bis(trimethylsilyl)acetamide (262 muL, 1.06 mmol), and lithium iodide (35.3 mg, 0.265 mmol) were added and the resultant reaction solution was stirred at 60C for 12 hours. To the reaction solution, 2-trifluoromethyl-5-chloromethylthiazole (35.7 mg, 0.177 mmol) was added and the resultant reaction solution was stirred for 15 hours. The reaction solution was concentrated under reduced pressure and the obtained residue was purified by silica gel column chromatography (hexane/ethyl acetate) to obtain the title compound (22.1 mg, yield 26%) as a colorless solid.
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