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[ CAS No. 1194375-56-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1194375-56-8
Chemical Structure| 1194375-56-8
Chemical Structure| 1194375-56-8
Structure of 1194375-56-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1194375-56-8 ]

CAS No. :1194375-56-8 MDL No. :MFCD11226952
Formula : C10H6F3N Boiling Point : -
Linear Structure Formula :- InChI Key :VPKJYDOBSUBBPZ-UHFFFAOYSA-N
M.W : 197.16 Pubchem ID :55275804
Synonyms :

Calculated chemistry of [ 1194375-56-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.75
TPSA : 12.89 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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0804 mg/ml ; 0.000408 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.252 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00506 mg/ml ; 0.0000256 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 1194375-56-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1194375-56-8 ]

* 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 [ 1194375-56-8 ]

[ 1194375-56-8 ] Synthesis Path-Downstream   1~10

  • 3
  • [ 775-00-8 ]
  • [ 1194375-56-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: triethylamine / dichloromethane / 5 - 10 °C 2.1: sulfuric acid; acetic acid / 15 - 20 °C 3.1: potassium carbonate / ethanol; water / Reflux 4.1: N-Bromosuccinimide / dichloromethane / 2 h / 0 °C 4.2: 20 °C 5.1: manganese(IV) oxide / toluene / Reflux
  • 4
  • [ 199678-28-9 ]
  • [ 1194375-56-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sulfuric acid; acetic acid / 15 - 20 °C 2.1: potassium carbonate / ethanol; water / Reflux 3.1: N-Bromosuccinimide / dichloromethane / 2 h / 0 °C 3.2: 20 °C 4.1: manganese(IV) oxide / toluene / Reflux
  • 5
  • [ 284027-34-5 ]
  • [ 1194375-56-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / ethanol; water / Reflux 2.1: N-Bromosuccinimide / dichloromethane / 2 h / 0 °C 2.2: 20 °C 3.1: manganese(IV) oxide / toluene / Reflux
  • 6
  • [ 199678-32-5 ]
  • [ 1194375-56-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / dichloromethane / 2 h / 0 °C 1.2: 20 °C 2.1: manganese(IV) oxide / toluene / Reflux
  • 7
  • [ 2626920-39-4 ]
  • [ 1194375-56-8 ]
YieldReaction ConditionsOperation in experiment
5.93 g With manganese(IV) oxide In toluene Reflux; 5 Step 5: Synthesis of 7-trifluoromethylisoquinoline In a 500 mL three-necked flask, dissolve compound 7-(trifluoromethyl)-3,4-dihydroisoquinoline (10.5 g, 52.8 mmol) into 130 mL of toluene solution, add manganese dioxide (41.3 g, 475 mmol), the solution was heated to reflux and the reaction was stirred. The reaction was monitored by TLC. After the reaction was completed, the reaction solution was filtered with diatomaceous earth, the filter cake was rinsed with ethyl acetate (200 mL), and the organic phase was concentrated. After drying to obtain the crude product, it was further purified by column chromatography (eluent: V (petroleum ether): V (ethyl acetate) = 20/1) to obtain 5.93 g of a yellow solid compound with a yield of 57.1%.
  • 8
  • [ 1194375-56-8 ]
  • [ 2514965-55-8 ]
YieldReaction ConditionsOperation in experiment
71.4% With N-Bromosuccinimide; sulfuric acid at 75℃; 6 Step 6: Synthesis of 5-bromo-7-trifluoromethylisoquinoline In a 250 mL three-neck flask, add compound 7-trifluoromethyl isoquinoline (10.1 g, 51.3 mmol), dissolve in 200 mL of concentrated sulfuric acid, heat the reaction system to 75°C, add NBS (11.9 g, 66.7 mmol) in batches And stir the reaction. The reaction was monitored by TLC. After the reaction was over, 600 mL of ice water was added, and the pH of the mixed solution was adjusted to 7-9 with ammonia water. The mixture was extracted with ethyl acetate (300 mL×3), the organic phases were combined, dried over anhydrous sodium sulfate, and the organic phase was spin-dried to obtain the crude product, which was further purified by column chromatography (eluent: petroleum ether) to obtain the compound as a light yellow solid 10.1 g, the yield is 71.4%.
  • 9
  • [ 1194375-56-8 ]
  • [ 2626920-41-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid; N-Bromosuccinimide / 75 °C 2: caesium carbonate; palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 101 °C
  • 10
  • [ 1194375-56-8 ]
  • [ 608515-76-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sulfuric acid; N-Bromosuccinimide / 75 °C 2: caesium carbonate; palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 101 °C 3: hydrogenchloride / water; methanol / 20 °C
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