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[ CAS No. 2973-50-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2973-50-4
Chemical Structure| 2973-50-4
Structure of 2973-50-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2973-50-4 ]

CAS No. :2973-50-4 MDL No. :MFCD00091082
Formula : C8H8N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LMDPYYUISNUGGT-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :76307
Synonyms :

Calculated chemistry of [ 2973-50-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.37
TPSA : 49.81 ?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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 13.2 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 38.6 mg/ml ; 0.292 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.424 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2973-50-4 ]

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

Application In Synthesis of [ 2973-50-4 ]

* 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 [ 2973-50-4 ]

[ 2973-50-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2973-50-4 ]
  • [ 201227-39-6 ]
  • 2
  • [ 2973-50-4 ]
  • potassium (4-methylphenyl)trifluoroborate [ No CAS ]
  • [ 55577-25-8 ]
YieldReaction ConditionsOperation in experiment
90.7% With 4,4'-dimethyl-2,2'-bipyridines; palladium(II) acetylacetonate; toluene-4-sulfonic acid; In water; at 90℃; for 20h;Inert atmosphere; To a suitable amount of water at room temperature was added 100 mmol of the compound of the above formula (I), 250 mmol of the compound of the above formula (II)5 mmol of palladium acetylacetonate (Pd (acac) 2), 20 mmol of nitrogen-containing ligand L1 and 600 mmol of acid promoter p-toluenesulfonic acid monohydrate were charged and then purged with nitrogen keeping the reaction atmosphere inert.Stirring heated to 90 ,And the reaction was stirred at this temperature for 20 hours; After the reaction was completed, the mixture was poured into ethyl acetate and washed successively with saturated aqueous NaHCO 3 and brine. The aqueous layer was separated and the aqueous layer was extracted with ethyl acetate. The organic layers were combined (that is, the combined organic layer was washed and extracted ), Dried over anhydrous Na2SO4 and the solvent removed under reduced pressure. The residue was purified by flash column chromatography (petroleum ether / ethyl acetate, 8: 1 by volume) to give the title compound of the above formula (III) compound in 90.7% yield.
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