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[ CAS No. 161793-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 161793-17-5
Chemical Structure| 161793-17-5
Structure of 161793-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 161793-17-5 ]

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Product Details of [ 161793-17-5 ]

CAS No. :161793-17-5 MDL No. :MFCD00061230
Formula : C7H3F3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :UQEDGFZRPSAHLC-UHFFFAOYSA-N
M.W : 160.09 Pubchem ID :519226
Synonyms :

Calculated chemistry of [ 161793-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.7
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.932 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.48 mg/ml ; 0.0217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.108 mg/ml ; 0.000673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 161793-17-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 161793-17-5 ]

* 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 [ 161793-17-5 ]

[ 161793-17-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 247037-82-7 ]
  • [ 161793-17-5 ]
  • [ 630128-01-7 ]
  • C23H23F3N4O6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; In tetrahydrofuran; at 60℃; for 20h;Large scale; Compound 4 (1140 g, 3 mol) and anhydrous THF(7.5 L) were added to a 30 L jacketed reaction flask and stirred. Compound 6 (566 g, 3.45 mol), Compound 7 (502 g,1.1 mol) and NMM (760 g, 7.5 mol) were added. The reaction was refluxed (60 C.) for 20 h. The content of the intermediate carboxylic acid was monitored by HPLC and the temperature was cooled to 5-10 C. The isobutyl chloroformate (492 g, 3.6 mol, dissolved in 500 mE THF) was added dropwise and reacted at 5-10 C. for 1 h. TEC and HPEC showed that the intermediate carboxylic acid of the reaction was reacted completely. The reaction was quenched by the addition of H20 (3 E), and extracted with EtOAc (9 E), and the organic solvent was washed once with H20 (3 E) and concentrated to give 2.2 kg of mother liquor. The mother liquor was dissolved in EtOAc (3 E), THF (500 mE) was added, n-heptane (about 9 E) was slowly added dropwise and the mixture was stirred at 15 C. overnight with a solid precipitated, and filtered to give a crude solid with a purity of 95%, De=85%. Recrystallization of the crude product:The solid was dissolved in THF/EtOAc (100 g in 500/500 mE) at 50 C., added dropwise with n-heptane (1 E) and stirred for 1 h, then gradually cooled to 25 C. and stirred overnight, filtered to give Compound 9A as a white solid (500 g, purity: 96%, De>96%, yield: 27%).
  • 2
  • [ 247037-82-7 ]
  • [ 161793-17-5 ]
  • [ 630128-01-7 ]
  • C23H21F3N4O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
27.1% Compound 4 (1140 g, 3 mol) and anhydrous THF (7.5 L) were added to a 30 L reaction flask and stirred. Compound 5 (566 g, 3.45 mol), compound 6 (502 g, 1.1 mol) and N-methylmorpholine (760 g, 7.5 mol) were added. The reaction solution was refluxed (60 C.) for 20 hours, cooled to 5 C. to 10 C., added with isobutyl chloroformate (492 g, 3.6 mol, dissolved in 500 mL THF) dropwise, and reacted at 5 C. to 10 C. for 1 hour. After the intermediate carboxylic acid was completely reacted, the reaction was quenched by the addition of water (3 L). Ethyl acetate (9 L) was added for extraction and the organic phase was washed with water (3 L) once, concentrated to give a mother liquor of 2.2 kg. The mother liquid was dissolved in ethyl acetate (3 L), added with tetrahydrofuran (500 mL), slowly added dropwise within-heptane (about 9 L), and stirred at 15 C. overnight to precipitate a solid. The solid was recrystallized from tetrahydrofuran/ethyl acetate/n-heptane solvent system (5 mL/5 mL/10 mL/g) to obtain 500 g compound 8A, of which the purity reached 96%, ee value>96% and yield was 27.1%.
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