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[ CAS No. 1142192-57-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1142192-57-1
Chemical Structure| 1142192-57-1
Chemical Structure| 1142192-57-1
Structure of 1142192-57-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1142192-57-1 ]

CAS No. :1142192-57-1 MDL No. :MFCD11857744
Formula : C8H4F3IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :NSRVALWCFIYTLR-UHFFFAOYSA-N
M.W : 312.03 Pubchem ID :46736888
Synonyms :

Calculated chemistry of [ 1142192-57-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.81
TPSA : 28.68 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 4.34
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0327 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.242 mg/ml ; 0.000775 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.73
Solubility : 0.0058 mg/ml ; 0.0000186 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.12

Safety of [ 1142192-57-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1142192-57-1 ]

* 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 [ 1142192-57-1 ]

[ 1142192-57-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 211308-82-6 ]
  • 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
  • 2
  • [ 1036027-52-7 ]
  • [ 1142192-57-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium <i>tert</i>-butylate / 1-methyl-pyrrolidin-2-one / 12 h / 80 °C 2: iodine; potassium hydroxide / N,N-dimethyl-formamide / 12 h / 20 °C
  • 3
  • [ 74784-70-6 ]
  • [ 1142192-57-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sulfuric acid; potassium iodate; potassium iodide / water / 12 h / 100 °C 2: triethylamine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 12 h / 20 °C 3: potassium <i>tert</i>-butylate / 1-methyl-pyrrolidin-2-one / 12 h / 80 °C 4: iodine; potassium hydroxide / N,N-dimethyl-formamide / 12 h / 20 °C
  • 4
  • [ 1036027-54-9 ]
  • 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
  • 5
  • [ 1142192-57-1 ]
  • [ 98-59-9 ]
  • [ 2125497-62-1 ]
YieldReaction ConditionsOperation in experiment
71% Stage #1: 3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 1h; Stage #2: p-toluenesulfonyl chloride In tetrahydrofuran; mineral oil at 20℃;
68% With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h;
  • 6
  • [ 1142192-57-1 ]
  • [ 98-59-9 ]
  • [ 2481249-97-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 1 h / 0 °C 1.2: 20 °C 2.1: zinc; iodine / N,N-dimethyl-formamide / 0.58 h / 20 °C 2.2: 3 h / 55 °C
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