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[ CAS No. 1158235-36-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1158235-36-9
Chemical Structure| 1158235-36-9
Chemical Structure| 1158235-36-9
Structure of 1158235-36-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1158235-36-9 ]

CAS No. :1158235-36-9 MDL No. :MFCD07381836
Formula : C11H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZLLWVWJXTPKEQM-UHFFFAOYSA-N
M.W : 201.23 Pubchem ID :43839808
Synonyms :

Calculated chemistry of [ 1158235-36-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.36
TPSA : 61.03 Ų

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.657 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.841 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0229 mg/ml ; 0.000114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1158235-36-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1158235-36-9 ]

* 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 [ 1158235-36-9 ]

[ 1158235-36-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3993-78-0 ]
  • [ 10365-98-7 ]
  • 4-(3-methoxyphenyl)pyrimidin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 95℃;Inert atmosphere; General procedure: To a round-bottom flask was charged with the correspondingaromatic halogen (1.0 equiv), the corresponding boronic acid(1.05-1.25 equiv), Pd(dppf)Cl2 (0.05 equiv) and base Na2CO3 (2.0equiv) under nitrogen atmosphere, then 1,4-dioxane (14 mL) andwater (2 mL) were added and the vessel was immediately sealed tightly. The resulting mixture was heated at 95 C for a period time (usually 2-6 h) until the completion of the reaction as monitoredby TLC. The cooled mixture was diluted with water and exhaustively extracted with ethyl acetate (30 mL 3). The organic phase was washed by brine, dried over anhydrous Na2SO4, and evaporated under reduced pressure. The residue was purified by chromatography on silica gel using ethyl acetate/petroleum ether as the eluent to afford the products.
  • 2
  • [ 1158235-36-9 ]
  • [ 2479305-45-6 ]
  • [ 2479305-99-0 ]
YieldReaction ConditionsOperation in experiment
50% With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In toluene at 100℃; Inert atmosphere; 4.1.14. General procedure F for synthesis of compound 7, 29a-29tand 30a-30p General procedure: To a round-bottom flask was charged with the intermediate15a-15b/25a-25q/28a-28b (1.0 equiv), 13/24a-24j (1.0 equiv),Pd(OAc)2 (0.05 equiv), Xantphos (0.05 equiv) and base Cs2CO3 (2.0equiv) under nitrogen atmosphere, then anhydrous toluene (5 mL)was added and the vessel was immediately sealed tightly. Theresulting mixture was heated at 100 °C for a period time (usually2-16 h) until the completion of the reaction as monitored by TLC.The cooled mixture was diluted with water and exhaustivelyextracted with ethyl acetate (10 mL 3). The organic phase waswashed by brine, dried over anhydrous Na2SO4, and evaporatedunder reduced pressure. The residue was purified by chromatographyon silica gel using ethyl acetate/petroleum ether as the eluentto afford the products.
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