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[ CAS No. 1004112-67-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1004112-67-7
Chemical Structure| 1004112-67-7
Chemical Structure| 1004112-67-7
Structure of 1004112-67-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1004112-67-7 ]

CAS No. :1004112-67-7 MDL No. :MFCD18390894
Formula : C7H4BrClF2O Boiling Point : -
Linear Structure Formula :- InChI Key :IVRGKKXJURVLGX-UHFFFAOYSA-N
M.W : 257.46 Pubchem ID :54758733
Synonyms :

Calculated chemistry of [ 1004112-67-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.75
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 4.54
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0131 mg/ml ; 0.0000507 mol/l
Class : Moderately soluble
Log S (Ali) : -4.06
Solubility : 0.0223 mg/ml ; 0.0000867 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0156 mg/ml ; 0.0000607 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 1004112-67-7 ]

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 [ 1004112-67-7 ]

* 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 [ 1004112-67-7 ]

[ 1004112-67-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 930836-30-9 ]
  • [ 56962-04-0 ]
  • [ 1004112-67-7 ]
YieldReaction ConditionsOperation in experiment
69% Stage #1: With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; bis(pinacol)diborane; 4,4'-di-tert-butyl-2,2'-bipyridine In tetrahydrofuran at 80℃; for 18h; Inert atmosphere; Stage #2: With dihydrogen peroxide In water; acetonitrile at 20℃; for 0.25h; Stage #3: With potassium hydroxide In water; acetonitrile at 20℃; for 0.0333333h; 4 EXAMPLE 4 One-pot difluoromethoxylatwn of arenes through Ir-catalyzed C-H borylation.; General Procedure for the Difluoromethoxylation of Arenes through Ir-Catalyzed C-H Borylation; 3-(difluoromethoxy)-N,N-diethyl-5-methylbenzamide (8a) General procedure: [a] Reactions were performed on a 0.1 mmol scale to determine yields by 19F NMR spectroscopy with PI1CF3 as an internal standard added after the reaction. Isolated yields are shown in parenthesis for reactions performed on a 0.5 mmol scale. ; Note: The borylation reaction was set-up under an inert atmosphere. To an oven- dried 20 mL vial was added arene (0.5 mmol, 1.0 equiv), and 1.0 mL of a stock solution containing 0.5 mol % [Ir(COD)OMe]2, 1.0 mol % 4,4'-di-tert-butyl bipyridine (dtbpy), and 0.75 equiv of Β2Ρ. The vial was sealed with a Teflon-lined cap and heated at 80 °C for 18 h. The solution was allowed to cool, and the volatile components were removed in vacuo. To the crude ArBPin was added acetonitrile (1.0 mL) and 30% aqueous hydrogen peroxide (500 μΚ). The reaction was stirred at room temperature for 15 minutes. After this time, 12M KOH (500 μΚ) was added carefully. Note: the addition of KOH causes rapid decomposition of the unreacted hydrogen peroxide. This reaction is exothermic, and gas is evolved. The resulting mixture was stirred rapidly at room temperature, and HCF2OTf (210 μ^, 1.5 mmol, 3.0 equiv) was added at once. Note: the reactions are exothermic. The mixture was stirred vigorously for 2 minutes. The reaction was diluted with 0 (8 mL) and extracted with ether (2 x 8 mL). The combined organic layers were dried over MgS04, concentrated, and purified by silica gel chromatography.; The reaction was performed according to the general procedure for the difluoromethoxylation of arenes on a 0.5 mmol scale. The product was purified by silica gel chromatography to give 8a as a white solid (64 mg, 50% yield). NMR (600 MHz, CDC13) δ 7.01 (s, 1H), 6.94 (s, 1H), 6.91 (s, 1H), 6.49 (t, J = 73.8 Hz, 1H), 3.52 (d, J= 5.6 Hz, 2H), 3.22 (d, J= 5.5 Hz, 2H), 2.36 (s, 3H), 1.23 (s, 3H), 1.10 (s, 3H). 13C NMR (151 MHz, CDC13) δ 169.99 (s), 150.94 (t, J= 2.7 Hz), 140.63 (s), 138.78 (s), 123.92 (s), 120.74 (s), 115.77 (t, J = 260.0 Hz), 114.34 (s), 43.23 (s), 39.25 (s), 21.27 (s), 14.10 (s), 12.79 (s). 19F NMR (376 MHz, CDC13) δ -83.16 (d, J = 73.8 Hz).
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