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[ CAS No. 1251032-65-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1251032-65-1
Chemical Structure| 1251032-65-1
Chemical Structure| 1251032-65-1
Structure of 1251032-65-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1251032-65-1 ]

CAS No. :1251032-65-1 MDL No. :MFCD18072806
Formula : C10H12BrCl Boiling Point : -
Linear Structure Formula :- InChI Key :MAEUOFBYQLTZRY-UHFFFAOYSA-N
M.W : 247.56 Pubchem ID :53487911
Synonyms :

Calculated chemistry of [ 1251032-65-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.42
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 4.91
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 4.81
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 4.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.00418 mg/ml ; 0.0000169 mol/l
Class : Moderately soluble
Log S (Ali) : -4.65
Solubility : 0.00559 mg/ml ; 0.0000226 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00205 mg/ml ; 0.0000083 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.59

Safety of [ 1251032-65-1 ]

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 [ 1251032-65-1 ]

* 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 [ 1251032-65-1 ]

[ 1251032-65-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1251032-65-1 ]
  • [ 73183-34-3 ]
  • [ 2847097-09-8 ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 100℃; for 1h; Step 3: synthesis of 2-(2-chloro-4-isopropylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 1-Bromo-2-chloro-4-isopropylbenzene(200 mg, 0.86 mmol), bis(pinacolato)diboron (460 mg, 1.8mmol), potassium acetate (267 mg, 2.7 mmol) andPd(dppf)Cl2 (67 mg, 0.09 mmol) were added into 10 mL dioxane. Thereaction mixture was stirred with microwave at 100°C for 1 h. The reactionmixture was poured into water, and extracted by ethyl acetate three times. Thecombined organic layers were washed with a saturated sodium chloride solution,dried over anhydrous sodium sulfate, and concentrated under vacuo. The crudeproduct was further purified by silica gel column chromatography (petroleum ether: ethyl acetate= 3:1).
  • 2
  • [ 1251032-65-1 ]
  • [ 2725859-25-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 1 h / 100 °C 2: potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis(η3-allyl-μ-chloropalladium(II)); XPhos / tert-Amyl alcohol; methanol / 110 °C / Inert atmosphere 3: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dichloromethane / 20 °C
  • 3
  • [ 1251032-65-1 ]
  • [ 1266890-75-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 1 h / 100 °C 2: potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis(η3-allyl-μ-chloropalladium(II)); XPhos / tert-Amyl alcohol; methanol / 110 °C / Inert atmosphere 3: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere
  • 4
  • [ 1251032-65-1 ]
  • [ 2725857-91-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 1 h / 100 °C 2: potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis(η3-allyl-μ-chloropalladium(II)); XPhos / tert-Amyl alcohol; methanol / 110 °C / Inert atmosphere 3: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dichloromethane / 20 °C 5: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere 6: tin(II) chloride dihdyrate; hydrogenchloride / ethanol; water / 6 h / 95 °C 7: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dichloromethane / 20 °C
  • 5
  • [ 1251032-65-1 ]
  • [ 1267394-19-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 1 h / 100 °C 2: potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis(η3-allyl-μ-chloropalladium(II)); XPhos / tert-Amyl alcohol; methanol / 110 °C / Inert atmosphere
  • 6
  • [ 1251032-65-1 ]
  • [ 2725860-25-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 1 h / 100 °C 2: potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis(η3-allyl-μ-chloropalladium(II)); XPhos / tert-Amyl alcohol; methanol / 110 °C / Inert atmosphere 3: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dichloromethane / 20 °C 5: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere 6: tin(II) chloride dihdyrate; hydrogenchloride / ethanol; water / 6 h / 95 °C
  • 7
  • [ 1251032-65-1 ]
  • [ 2725859-83-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 1 h / 100 °C 2: potassium phosphate; chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis(η3-allyl-μ-chloropalladium(II)); XPhos / tert-Amyl alcohol; methanol / 110 °C / Inert atmosphere 3: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / dichloromethane / 20 °C 5: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 45 °C / Inert atmosphere
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