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[ CAS No. 131748-96-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131748-96-4
Chemical Structure| 131748-96-4
Chemical Structure| 131748-96-4
Structure of 131748-96-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131748-96-4 ]

CAS No. :131748-96-4 MDL No. :MFCD09055619
Formula : C7H6F3NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :KQTWGECEHUVSPX-UHFFFAOYSA-N
M.W : 225.19 Pubchem ID :15171126
Synonyms :

Calculated chemistry of [ 131748-96-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.2
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.385 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0731 mg/ml ; 0.000324 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.483 mg/ml ; 0.00214 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 131748-96-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 131748-96-4 ]

* 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 [ 131748-96-4 ]

[ 131748-96-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 131748-96-4 ]
  • [ 1286734-84-6 ]
YieldReaction ConditionsOperation in experiment
93% With water; lithium hydroxide In tetrahydrofuran at 20℃; for 2.5h; 2 2-(trifluoromethyl)thiazole-5-carboxylic acid A mixture of ethyl ester 9 (0.97 g, 4.31 mmol) and LiOH (220 mg, 9.17 mmol) in THF/H20 (5-3) (80 mL) was stirred for 2.5 h at room temperature. The mixture was then acidified to pH 1 using concentrated HC1. The mixture was extracted with CH2CL2, and the aqueous layer was washed with CH2CL2 (4 X, 20 mL). The combined organic layers were dried over Na2S04, filtrated, and concentrated to afford 10 as a yellow solid 93% (790 mg, 4.01 mmol). (0202) NMR (400 MHz, DMSO-de): d = 8.6l (s, 1 H). (0203) 13C NMR (400 MHz, DMSO-de): d = ii.i, 157.5 (q, J = 40.0 Hz), 148.3, 135.6, 119.2 (q, J = (0204) 272.6 Hz). (0205) FontWeight="Bold" FontSize="10" 9F NMR (400 MHz, DMSO-de): d = - 60.66.
With triethylamine In water; acetonitrile at 0 - 20℃; for 16h; Synthesis of 2-(trifluoromethyl) thiazole-5-carboxylic acid (105) To a stirred solution of ethyl 2-(trifluoromethyl) thiazole-5-carboxylate 104 (1 g, 4.44 mmol) in CH3CN: H2O (1: 1, 20 mL) was added triethylamine (3.2 mL, 22.22 mml) at 0 oC; warmed to room temperature and stirred for 16 h. The reaction was monitored by TLC. After completion of the reaction, the volatiles were removed in vacuo and further dried by azeotropic distillation using toluene to afford compound 105 (900 mg, crude) as pale yellow solid. TLC: 50% EtOAc/ hexanes (R 1 f: 0.1); H NMR (DMSO-d6, 400 MHz): δ 10.66 (br.s, 1H), 8.18 (s, 1H).
With water; sodium hydroxide In tetrahydrofuran at 20℃; for 4h; A Step A: To a suspension of ethyl 2-(trifluorom- ethyl)thiazole-5-carboxylate (11.00 g, 48.80 mmol) (prepared as described by U.S. Pat. No. 5,034,404, 1991) inTHF (3.00 mE) and water (1.50 mE) was added NaOH (9.77 g, 244.00 mmol). The reaction mixture was stirred at 20° C. for4 h. The pH value of the mixture was adjusted to 2-3 by 2N HC1, and the resulting mixture was extracted with EtOAc (3x10 mE). The combined organic layer was washed with brine (3x10 mE), dried over anhydrous Na2504 and filtered. The filtrate was concentrated under vacuum. The residue was purified by C18 Phase reversal colunm (water:ACN=1:1). The fractions containing desired product were combined and concentrated under vacuum to afford 2-(trifluoromethyl) thiazole-5-carboxylic acid. (ES, mlz): 198.0 [M+H].
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