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[ CAS No. 342002-82-8 ] {[proInfo.proName]}

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Chemical Structure| 342002-82-8
Chemical Structure| 342002-82-8
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Product Details of [ 342002-82-8 ]

CAS No. :342002-82-8 MDL No. :MFCD02259385
Formula : C10H13BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :NIQHFKWRHJZMQU-UHFFFAOYSA-N
M.W : 208.02 Pubchem ID :2734703
Synonyms :

Calculated chemistry of [ 342002-82-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.16
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.67 mg/ml ; 0.00805 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.675 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.81
Solubility : 3.24 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 342002-82-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 342002-82-8 ]

* 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 [ 342002-82-8 ]

[ 342002-82-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 580-17-6 ]
  • [ 342002-82-8 ]
  • [ 1021328-19-7 ]
YieldReaction ConditionsOperation in experiment
With copper diacetate; triethylamine In dichloromethane at 20℃;
  • 2
  • [ 342002-82-8 ]
  • [ 134080-67-4 ]
  • [ 1287732-63-1 ]
YieldReaction ConditionsOperation in experiment
77% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 65℃; for 72h; Inert atmosphere;
  • 3
  • [ 342002-82-8 ]
  • [ 144970-30-9 ]
  • [ 1287732-74-4 ]
  • 4
  • [ 342002-82-8 ]
  • C33H45BrO12 [ No CAS ]
  • C43H56O14 [ No CAS ]
YieldReaction ConditionsOperation in experiment
78.5% Stage #1: {4-[(propan-2-yloxy) carbonyl]phenyl}boronic acid With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate In 1,4-dioxane at 20℃; for 0.333333h; Inert atmosphere; Stage #2: C33H45BrO12 With cesium fluoride In 1,4-dioxane at 60℃; for 2h; Inert atmosphere;
  • 5
  • [ 342002-82-8 ]
  • [ 69416-93-9 ]
  • isopropyl 4′-(1-(p-tolyl)vinyl)-[1,1-biphenyl]-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate monohydrate; 2-dicyclohexylphosphino-2’,6’-dimethoxybiphenyl; water; palladium diacetate for 4h; Reflux; Inert atmosphere;
  • 6
  • [ 342002-82-8 ]
  • 4,4′′-dibromo-2,2′′,5,5′′-tetramethyl-1,1′:4′,1′′-terphenyl [ No CAS ]
  • diisopropyl 2′,2′′′,5′,5′′′-tetramethyl-[1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′-quinquephenyl]-4,4′′′′-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water; toluene at 85℃; for 72h; Inert atmosphere;
  • 7
  • [ 342002-82-8 ]
  • 4,4′′-dibromo-2,2′′,5,5′′-tetramethyl-1,1′:4′,1′′-terphenyl [ No CAS ]
  • 2′,2′′′,5′,5′′′-tetramethyl-[1,1′:4′,1′′:4′′,1′′′:4′′′,1′′′′-quinquephenyl]-4,4′′′′-dicarboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water; toluene / 72 h / 85 °C / Inert atmosphere 2: sodium hydroxide / water; methanol / 24 h / Reflux
  • 8
  • [ 342002-82-8 ]
  • C64H36F12O12S4 [ No CAS ]
  • C100H80O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With palladium diacetate; potassium carbonate; 1,4-di(diphenylphosphino)-butane In tetrahydrofuran; water at 65℃; for 6h; Schlenk technique;
  • 9
  • [ 342002-82-8 ]
  • 6-bromo-3-[4-(propan-2-yloxy)phenyl]imidazo[1,2-a]pyridine [ No CAS ]
  • propan-2-yl 4-{3-[4-(propan-2-yloxy)phenyl]imidazo[1,2-a]pyridin-6-yl}benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,2-dimethoxyethane; water at 90℃; for 5h; Inert atmosphere; GeneralProcedure 1 for synthesis of compounds 3b-s General procedure: To a solution of6-bromo-3-[4-(propan-2-yloxy)phenyl]imidazo[1,2-a]pyridine (1 eq.) in 1,2-dimethoxyethane (0.8 mL) were added appropriatecommercial boronic acid or boronic acid pinacol ester (2 eq.),[1,1’-bis(diphenylphosphino)ferrocene]palladium(II) dichloride (0.1 eq.),potassium carbonate (3 eq.) and water (0.2 mL). The resulting reaction mixturewas degassed with nitrogen for 10 min, then heated to 900C for 5 h.Then the reaction mixture was diluted with ethyl acetate and washed with water.The organic phase was dried overNa2SO4, filtered, and concentrated in vacuo. The residue was purified by SiO2 columnchromatography (hexanes / EtOAc or pure EtOAc) to provide the title compound.
  • 10
  • [ 13755-29-8 ]
  • [ 2234-09-5 ]
  • [ 342002-82-8 ]
  • 5-(isopropoxycarbonyl)-10-methylphenothiazinium tetrafluoroborate [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% Stage #1: N-methylphenothiazine sulfoxide; {4-[(propan-2-yloxy) carbonyl]phenyl}boronic acid With boron trifluoride diethyl etherate In 1,2-dichloro-ethane at 50℃; for 15h; Inert atmosphere; Stage #2: sodium tetrafluoroborate With BIS-TRIS In dichloromethane; water Inert atmosphere;
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