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[ CAS No. 1157938-97-0 ] {[proInfo.proName]}

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Chemical Structure| 1157938-97-0
Chemical Structure| 1157938-97-0
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Product Details of [ 1157938-97-0 ]

CAS No. :1157938-97-0 MDL No. :MFCD12061657
Formula : C10H7F2N3O Boiling Point : -
Linear Structure Formula :- InChI Key :TYSGXZUZAJOVML-UHFFFAOYSA-N
M.W : 223.18 Pubchem ID :43798123
Synonyms :

Calculated chemistry of [ 1157938-97-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.92
TPSA : 47.78 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.538 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 1.02 mg/ml ; 0.00458 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0749 mg/ml ; 0.000336 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1157938-97-0 ]

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 [ 1157938-97-0 ]

* 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 [ 1157938-97-0 ]
  • Downstream synthetic route of [ 1157938-97-0 ]

[ 1157938-97-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1157938-97-0 ]
  • [ 241479-67-4 ]
Reference: [1] Patent: CN106317044, 2017, A,
[2] Patent: CN106317044, 2017, A,
  • 2
  • [ 1157938-97-0 ]
  • [ 107-12-0 ]
  • [ 241479-74-3 ]
YieldReaction ConditionsOperation in experiment
80% With C21H26N2O; C20H23NO2; benzoic acid In N,N-dimethyl acetamide at -10℃; for 8 h; (B) in a three neck reaction flask, propionitrile was added 4mol, 0.1mol catalyst (containing primary amine 0.05molC-9 cinchona alkaloids, 0.05mol formula and copper pigment base formula),Benzoic acid and 0.1mol 0.5LN, N- dimethylacetamide (the DMA), cooled to -10 , stirring the first solution containing 1mol product 0.3LN, N- dimethylacetamide solution, at -10 8 hours of reaction, TLC the reaction was complete, a solution of a concentration of 1mol / 0.3L L hydrochloric acid the reaction was quenched with 0.2L ethyl acetate three times, the combined organic phase was dried over anhydrous sodium sulfate, and concentrated under reduced pressure, the resulting oil was treated with n-heptane / methylene chloride (1/1 by volume) was recrystallized, filtered and dried to give an off-white solid, i.e. a second product, yield 80percent, dr is 97:3.;
Reference: [1] Patent: CN105777740, 2016, A, . Location in patent: Paragraph 0019; 0024
  • 3
  • [ 1157938-97-0 ]
  • [ 241479-74-3 ]
Reference: [1] Patent: CN106317044, 2017, A,
[2] Patent: CN106317044, 2017, A,
  • 4
  • [ 288-36-8 ]
  • [ 60468-36-2 ]
  • [ 1157938-97-0 ]
YieldReaction ConditionsOperation in experiment
73% With copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide at 80℃; for 10 h; A) to the reactor were added successively 1mol difluorophenyl chloride, 1.2mol triazole, 0.15molCuI, 1.5mol potassium carbonate and 0.8LDMF (N, N- dimethylformamide), heated to 80 stirred 10 hours, TLC (thin layer chromatography) to detect the reaction was complete; the filtrate was filtered, concentrated under reduced pressure recovery DMF, the residue is recrystallized from ethyl acetate-white solid, that is the first product in a yield of 73percent ;
Reference: [1] Patent: CN105777740, 2016, A, . Location in patent: Paragraph 0019; 0023
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