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[ CAS No. 198206-33-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 198206-33-6
Chemical Structure| 198206-33-6
Chemical Structure| 198206-33-6
Structure of 198206-33-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 198206-33-6 ]

CAS No. :198206-33-6 MDL No. :MFCD01090992
Formula : C7H4F3IO Boiling Point : -
Linear Structure Formula :- InChI Key :UQZXQSQWKJZHCD-UHFFFAOYSA-N
M.W :288.01 Pubchem ID :2777293
Synonyms :

Calculated chemistry of [ 198206-33-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.84
TPSA : 9.23 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 4.06
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.0109 mg/ml ; 0.0000379 mol/l
Class : Moderately soluble
Log S (Ali) : -3.96
Solubility : 0.0317 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.031 mg/ml ; 0.000108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 198206-33-6 ]

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

Application In Synthesis of [ 198206-33-6 ]

* 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 [ 198206-33-6 ]
  • Downstream synthetic route of [ 198206-33-6 ]

[ 198206-33-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 2
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 3
  • [ 1535-73-5 ]
  • [ 198206-33-6 ]
YieldReaction ConditionsOperation in experiment
14%
Stage #1: With sulfuric acid; sodium nitrite In water at -5℃; for 0.25 h;
Stage #2: With potassium iodide In water at 20℃;
l-Iodo-3-(trifluoromethoxy)benzene:; To 3-(trifluoromethoxy)beπzenamine (17.7 g, 100.00 mmol) was added a solution OfNaNO2 (7.4 g, 115.62 mmol) in H2O (80 ml). H2SO4 (25 g, 250.00 mmol) was added dropwise with stirring at -5 °C. The resulting solution was kept at -5 °C for 15 minutes. To this solution was added a solution of KI (20 g, 120,48 mmol) in H2O (60 ml) dropwise, The resulting solution was stirred overnight at room temperature and extracted with EtOAc (2 X 100 mL). The combined organic layers were washed with Na2SO3/H2O (2 X 50 mL), dried over Na2SO4 and concentrated in vacuo. The residue was purified by silica gel column chromatography to afford 4.0 g (14percent) of l-iodo-3- (trifluoromethoxy)benzene.
Reference: [1] Patent: WO2006/55187, 2006, A1, . Location in patent: Page/Page column 99-100
  • 4
  • [ 2252-44-0 ]
  • [ 198206-33-6 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 4, p. 691 - 695
  • 5
  • [ 591-50-4 ]
  • [ 103962-05-6 ]
  • [ 175278-00-9 ]
  • [ 198206-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
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