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[ CAS No. 136992-95-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 136992-95-5
Chemical Structure| 136992-95-5
Structure of 136992-95-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 136992-95-5 ]

CAS No. :136992-95-5 MDL No. :MFCD16300732
Formula : C7H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :RYXAABPGJZPRIP-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :66931336
Synonyms :

Calculated chemistry of [ 136992-95-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.41
TPSA : 52.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.29 mg/ml ; 0.00959 mol/l
Class : Soluble
Log S (Ali) : -1.76
Solubility : 2.3 mg/ml ; 0.0172 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.403 mg/ml ; 0.00301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 136992-95-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 136992-95-5 ]

* 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 [ 136992-95-5 ]

[ 136992-95-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 3934-20-1 ]
  • [ 136992-95-5 ]
  • [ 945397-04-6 ]
YieldReaction ConditionsOperation in experiment
35% With 1,8-diazabicyclo[5.4.0]undec-7-ene; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene;tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; at 110.0℃; for 0.166667h;Inert atmosphere; Microwave irradiation; A mixture of <strong>[136992-95-5]benzooxazol-7-amine</strong> (135 mg, 1.01 mmol, Astrazeneca, PCT Appl. WO2003053960), 2.4-dichloropyrimidine (150 mg, 1.01 mmol), DBU (0.197 ml, 1.32 mmol), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (58 mg, 0.1 mmol, also named xantphos) and tris(dibenzylideneacetone)dipalladium(0) (58 mg, 0.1 mmol, also named Pd2dba3) in dioxane (3 ml) under argon was irradiated in a Personal Chemistry EMRYS Optimizer EXP microwave synthesisor at 110 C. for 10 minutes. After cooling and evaporation of the solvents, the residue was dissolved in DCM and purified by chromatography on silica gel (eluant: 30% to 60% EtOAc in petroleum ether) to give N-(2-chloropyrimidin-4-yl)<strong>[136992-95-5]benzooxazol-7-amine</strong> (88 mg, 35%) as a beige solid. Mass spectrum: MH+ 247
  • 2
  • [ 136992-95-5 ]
  • [ 945396-61-2 ]
  • 3
  • [ 65340-70-7 ]
  • [ 136992-95-5 ]
  • N-(6-bromoquinolin-4-yl)benzo[d]oxazol-7-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% In ethanol; for 18.0h;Reflux; Inert atmosphere; General procedure: 6-Bromo-4-chloroquinoline (1.0 equiv.) and 3,4,5-trimethoxyaniline (1.1 equiv.) were suspended in ethanol (10 mL) and refluxed for 18 h. The crude mixture was purified by flash chromatography using EtOAc:hexane followed by 1-5% methanol in EtOAc, solvent was removed under reduced pressure to afford the desired product (1, 8-11, 13-31, and 33-43).
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