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[ CAS No. 29509-91-9 ] {[proInfo.proName]}

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Chemical Structure| 29509-91-9
Chemical Structure| 29509-91-9
Structure of 29509-91-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29509-91-9 ]

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Product Details of [ 29509-91-9 ]

CAS No. :29509-91-9 MDL No. :MFCD00234890
Formula : C16H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MJDDVTZXYXHTRY-UHFFFAOYSA-N
M.W : 266.73 Pubchem ID :582041
Synonyms :

Calculated chemistry of [ 29509-91-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.91
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 4.49
Log Po/w (WLOGP) : 4.46
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 4.63
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00342 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble
Log S (Ali) : -4.75
Solubility : 0.00472 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.3
Solubility : 0.0000132 mg/ml ; 0.0000000497 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 29509-91-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29509-91-9 ]

* 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 [ 29509-91-9 ]

[ 29509-91-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1092485-88-5 ]
  • [ 29509-91-9 ]
  • C22H13Cl2FN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; water; at 110.0℃;Inert atmosphere; General procedure: E1 (1.00 equivalents), E2 (1 .15 equivalents), Pd(dppf)Cl2 (0.05 equivalents) and potassium acetate (2.50 equivalents) are stirred under nitrogen atmosphere in a mixture of dioxane and water (10:1 ) at 1 10 C until completion of the reaction (monitoring with GC/MS, usually finished within 4-24 h). Active carbon and Celite are added to the reaction mixture and stirred at 100 C for 10 minutes. Subsequently, the mixture is hot filtered and concentrated under reduced pressure. The residue is dissolved in dichloromethane and washed with water and brine. The organic phase is dried with MgS04, filtrated and reduced under reduced pressure. The obtained crude product is purified via recrystallization using toluene as solvent, giving E3 as solid.
59% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; water; at 110.0℃;Inert atmosphere; E1 (1.00 equivalents), E2 (1 .15 equivalents), Pd(dppf)Cl2 (0.05 equivalents) and potassium acetate (2.50 equivalents) are stirred under nitrogen atmosphere in a mixture of dioxane and water (10: 1 ) at 1 10 C until completion of the reaction (monitoring with GC/MS, usually finished within 4-24 h). Active carbon and Celite are added to the reaction mixture and stirred at 100 C for 10 minutes. Subsequently, the mixture is hot filtered and concentrated under reduced pressure. The residue is dissolved in dichloromethane and washed with water and brine. The organic phase is dried with MgS04, filtrated and reduced under reduced pressure. The obtained crude product is purified via recrystallization using toluene as solvent, yielding E3 as a solid. AAV2 (59% yield), wherein 4-chloro-2,6-diphenylpyrimidine (CAS 29509-91-9) was used as reactant.
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