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[ CAS No. 39031-44-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39031-44-2
Chemical Structure| 39031-44-2
Chemical Structure| 39031-44-2
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Quality Control of [ 39031-44-2 ]

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Product Details of [ 39031-44-2 ]

CAS No. :39031-44-2 MDL No. :MFCD11643701
Formula : C8H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :BEHYAANJUKYBTH-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :13126094
Synonyms :

Calculated chemistry of [ 39031-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.29
TPSA : 60.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.05
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.85 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 2.41 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.49 mg/ml ; 0.0217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 39031-44-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39031-44-2 ]

* 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 [ 39031-44-2 ]

[ 39031-44-2 ] Synthesis Path-Downstream   1~30

YieldReaction ConditionsOperation in experiment
Ethoxycarbonylverb., NH3;
entspr. Ester, Ammoniak;
  • 3
  • [ 39031-44-2 ]
  • [ 1347762-48-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere
  • 4
  • [ 39031-44-2 ]
  • [ 1347762-49-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C
  • 5
  • [ 39031-44-2 ]
  • [ 1347762-50-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C
  • 6
  • [ 39031-44-2 ]
  • [ 1347762-52-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4: diethyl ether / 20 °C / Inert atmosphere
  • 7
  • [ 39031-44-2 ]
  • [ 1347762-53-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4: diethyl ether / 20 °C / Inert atmosphere
  • 8
  • [ 39031-44-2 ]
  • [ 1347762-55-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4: cyclopropyl methyl ether / 0.08 h / 20 °C / Inert atmosphere
  • 9
  • [ 39031-44-2 ]
  • [ 1347762-56-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4: cyclopropyl methyl ether / 0.08 h / 20 °C / Inert atmosphere
  • 10
  • [ 39031-44-2 ]
  • [ 1347762-58-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4: cyclopropyl methyl ether / 0.08 h / 20 °C / Inert atmosphere
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C
  • 11
  • [ 39031-44-2 ]
  • [ 1347762-59-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4: cyclopropyl methyl ether / 0.08 h / 20 °C / Inert atmosphere
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C
  • 12
  • [ 39031-44-2 ]
  • 2-acetyl-3-(2-cyclopropylethyn-1-yl)imidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: trichlorophosphate / 1 h / 115 °C 2.1: Iodine monochloride / chloroform / 0 - 20 °C 3.1: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere 4.1: cyclopropyl methyl ether / 0.08 h / 20 °C / Inert atmosphere 4.2: 20 °C / Inert atmosphere
  • 13
  • [ 39031-44-2 ]
  • [ 1347762-46-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C
Multi-step reaction with 2 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C
  • 14
  • [ 39031-44-2 ]
  • [ 1347762-47-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 1 h / 115 °C 2: Iodine monochloride / chloroform / 0 - 20 °C 3: copper(l) iodide; tris-(dibenzylideneacetone)dipalladium(0); triethylamine / 1,4-dioxane / 0.08 h / 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C
  • 16
  • [ 39031-44-2 ]
  • 3-(3-((tetrahydro-2H-pyran-2-yl)oxy)prop-1-yn-1-yl)imidazo[1,2-a]pyridine-2-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C / Sealed tube
  • 17
  • [ 39031-44-2 ]
  • 3-(tert-butyl)-1-ethylimidazo[1,2-a:4,5-c']dipyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C
  • 18
  • [ 39031-44-2 ]
  • 3-(tert-butyl)-1-phenylimidazo[1,2-a:4,5-c']dipyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C
  • 19
  • [ 39031-44-2 ]
  • 3-(tert-butyl)-1-methoxyimidazo[1,2-a:4,5-c']dipyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux
  • 20
  • [ 39031-44-2 ]
  • 3-cyclopropyl-1-methoxyimidazo[1,2-a:4,5-c']dipyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux
  • 21
  • [ 39031-44-2 ]
  • 1-methoxy-3-phenylimidazo[1,2-a:4,5-c']dipyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux
  • 22
  • [ 39031-44-2 ]
  • 10-benzyl-3-(tert-butyl)-1-ethylimidazo[1,2-a:4,5-c']dipyridin-10-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C 5: acetonitrile / 80 °C / Sealed tube
  • 23
  • [ 39031-44-2 ]
  • 3-cyclopropyl-1,10-diethylimidazo[1,2-a:4,5-c']dipyridin-10-ium iodide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C 5: acetonitrile / 80 °C / Sealed tube
  • 24
  • [ 39031-44-2 ]
  • 10-benzyl-3-(tert-butyl)-1-phenylimidazo[1,2-a:4,5-c']dipyridin-10-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C 5: acetonitrile / 80 °C / Sealed tube
  • 25
  • [ 39031-44-2 ]
  • 10-benzyl-3-cyclopropyl-1-phenylimidazo[1,2-a:4,5-c']dipyridin-10-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C 5: acetonitrile / 80 °C / Sealed tube
  • 26
  • [ 39031-44-2 ]
  • 3-cyclopropyl-10-ethyl-1-phenylimidazo[1,2-a:4,5-c']dipyridin-10-ium iodide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: 20 °C 5: acetonitrile / 80 °C / Sealed tube
  • 27
  • [ 39031-44-2 ]
  • 10-benzyl-3-(tert-butyl)-1-methoxyimidazo[1,2-a:4,5-c']dipyridin-10-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux 5: acetonitrile / 80 °C / Sealed tube
  • 28
  • [ 39031-44-2 ]
  • 10-benzyl-3-cyclopropyl-1-methoxyimidazo[1,2-a:4,5-c']dipyridin-10-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux 5: acetonitrile / 80 °C / Sealed tube
  • 29
  • [ 39031-44-2 ]
  • 10-benzyl-1-methoxy-3-phenylimidazo[1,2-a:4,5-c']dipyridin-10-ium bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux 5: acetonitrile / 80 °C / Sealed tube
  • 30
  • [ 39031-44-2 ]
  • 3-cyclopropyl-10-ethyl-1-methoxyimidazo[1,2-a:4,5-c']dipyridin-10-ium iodide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trichlorophosphate / 4 h / Reflux 2: Iodine monochloride / chloroform / 20 °C 3: tris-(dibenzylideneacetone)dipalladium(0); copper(l) iodide; triethylamine / 1,4-dioxane / 3 h / 20 °C 4: methanol / Reflux 5: acetonitrile / 80 °C / Sealed tube
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