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[ CAS No. 82703-36-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 82703-36-4
Chemical Structure| 82703-36-4
Chemical Structure| 82703-36-4
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Product Details of [ 82703-36-4 ]

CAS No. :82703-36-4 MDL No. :MFCD24590583
Formula : C10H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :YFYRDZMZTQIHLG-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :136623273
Synonyms :

Calculated chemistry of [ 82703-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.34
TPSA : 61.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.407 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.307 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.159 mg/ml ; 0.000841 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 82703-36-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82703-36-4 ]

* 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 [ 82703-36-4 ]

[ 82703-36-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 82703-46-6 ]
  • [ 100-42-5 ]
  • [ 82703-36-4 ]
YieldReaction ConditionsOperation in experiment
50.3% With PPA at 60℃; for 1.5h;
  • 2
  • [ 104915-39-1 ]
  • [ 82703-36-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 41.1 percent / 8 h / Heating 2: 50.3 percent / polyphosphoric acid / 1.5 h / 60 °C
  • 3
  • [ 533-60-8 ]
  • [ 82703-36-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) p-toluenesulfonic acid / 1.) toluene, reflux 2: 41.1 percent / 8 h / Heating 3: 50.3 percent / polyphosphoric acid / 1.5 h / 60 °C
  • 4
  • [ 82703-36-4 ]
  • [ 173458-87-2 ]
YieldReaction ConditionsOperation in experiment
62% With trichlorophosphate at 100℃; for 1h; 1a Example 1a 4- hloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole Example 1a 4- hloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole A mixture comprising 148 mg (782 μητιο) 6,7,8,9-tetrahydro-5H-pyrimido[4,5- b]indol-4-ol which was prepared according to intermediate example 1 b and 5.47 mL phosphorus oxychloride was heated at 100° C for 1 hour. The reagent was removed and the residue purified by chromatography to give 106.8 mg (62%) of the title compound.
  • 5
  • [ 82703-36-4 ]
  • N-(4-fluoro-2-isopropoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / 1 h / 100 °C 2: hydrogenchloride / ethanol; 1,4-dioxane / 3.5 h / 90 - 100 °C / Microwave irradiation
  • 6
  • 6-(2-cyclohexylidenehydrazinyl)pyrimidin-4-ol [ No CAS ]
  • [ 82703-36-4 ]
YieldReaction ConditionsOperation in experiment
87% In 5,5-dimethyl-1,3-cyclohexadiene at 250℃; for 2.5h; Microwave irradiation; 1b Example 1 b 6,7,8,9-Tetrahydro-5H-pyrimido[4,5-b]indol-4-ol Example 1 b 6,7,8,9-Tetrahydro-5H-pyrimido[4,5-b]indol-4-ol A mixture comprising 192.5 mg (933 μητιο) 6-(2- cyclohexylidenehydrazino)pyrimidin-4-ol which was prepared according to intermediate example 1 c and 5.0 mL xylol was heated at 250°C under microwave irradiation for 2.5 hours. The solid was filtered off and washed with diethyl ether to give 152.9 mg (87%) of the title compound.
YieldReaction ConditionsOperation in experiment
89% With tetralin at 260℃; for 3h; Sealed tube; General Procedure B: Fischer synthesis General procedure: A suspension of hydrazone (1.0 equiv.) in tetraline (0.25 M) was heated to 260°C in a sealed tube for 3 h. The reaction mixture was cooled to room temperature. The solid was collected by filtration, washed with petroleum ether and Et2O several times and dried under high vacuum to afford the desired product.
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