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[ CAS No. 41731-39-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41731-39-9
Chemical Structure| 41731-39-9
Chemical Structure| 41731-39-9
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Product Details of [ 41731-39-9 ]

CAS No. :41731-39-9 MDL No. :MFCD14702712
Formula : C4HBrF3NS Boiling Point : -
Linear Structure Formula :- InChI Key :NZNVGMVYUYNBOM-UHFFFAOYSA-N
M.W : 232.02 Pubchem ID :23149887
Synonyms :

Calculated chemistry of [ 41731-39-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.82
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 4.08
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 3.93
Consensus Log Po/w : 2.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0904 mg/ml ; 0.000389 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0874 mg/ml ; 0.000376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.212 mg/ml ; 0.000912 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 41731-39-9 ]

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

Application In Synthesis of [ 41731-39-9 ]

* 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.

  • Upstream synthesis route of [ 41731-39-9 ]
  • Downstream synthetic route of [ 41731-39-9 ]

[ 41731-39-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 349-49-5 ]
  • [ 41731-39-9 ]
YieldReaction ConditionsOperation in experiment
24%
Stage #1: With hydrogen bromide In water
Stage #2: With sodium nitrite In water at 0℃; for 1 h;
2-Amino-4-(trifluoromethyl)thiazole (Wako Pure Chemical Industries, Ltd., 500 mg) was added to 48percent aqueous hydrogen bromide (6 ml) and, under ice-cooling, sodium nitrite (266 mg) dissolved in water (1 ml) was added dropwise thereto. The mixture was stirred at 0°C for 1 hr. A sodium hydrogen sulfite aqueous solution, and then an aqueous sodium hydroxide solution were added, and the mixture was extracted with diethyl ether. The organic layer was dried and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (elution solvent: ethyl acetate-hexane (1:9)) to give 2-bromo-4-(trifluoromethyl)thiazole (167 mg, yield 24percent). 1H-NMR(300MHz,DMSO-d6)δ(ppm): 8.55(1H,s). By a similar operation as in Starting Material Synthetic Example 17, 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine hydrochloride (194 mg, yield 53percent) was obtained from 2-bromo-4-(trifluoromethyl)thiazole (309 mg) and 1-(tert-butoxycarbonyl)piperazine (300 mg). 1H-NMR(300MHz,DMSO-d6)δ(PPM): 3.19-3.24(4H,m), 3.66-3.75(4H,m), 7.68(1H,s), 9.57(2H,brs).
Reference: [1] Patent: EP1714961, 2006, A1, . Location in patent: Page/Page column 17
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