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[ CAS No. 78415-72-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 78415-72-2
Chemical Structure| 78415-72-2
Structure of 78415-72-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78415-72-2 ]

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Product Citations

Product Details of [ 78415-72-2 ]

CAS No. :78415-72-2 MDL No. :MFCD00133539
Formula : C12H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :PZRHRDRVRGEVNW-UHFFFAOYSA-N
M.W : 211.22 Pubchem ID :4197
Synonyms :
Win 4723
Chemical Name :2-Methyl-6-oxo-1,6-dihydro-[3,4'-bipyridine]-5-carbonitrile

Calculated chemistry of [ 78415-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.97
TPSA : 69.54 ?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) : 1.46
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.98 mg/ml ; 0.00935 mol/l
Class : Soluble
Log S (Ali) : -1.65
Solubility : 4.68 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00586 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 78415-72-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 78415-72-2 ]

* 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 [ 78415-72-2 ]

[ 78415-72-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6304-16-1 ]
  • [ 123-06-8 ]
  • [ 78415-72-2 ]
YieldReaction ConditionsOperation in experiment
In ethanol; EXAMPLE 1 A mixture containing 13.5 g. of 4-pyridinylmethyl methyl ketone, 12.2 g. of ethoxymethylenemalononitrile and 100 ml. of ethanol was refluxed with stirring for five hours and then allowed to cool to room temperature. The separated crystalline product was collected, washed with cold ethanol and dried in a vacuum oven at 60 C. to yield 14.2 g. of 1,2-dihydro-6-methyl-2-oxo-5-(4-pyridinyl)nicotinonitrile, m.p. >300 C. The nuclear magnetic resonance and infrared spectra of this product were identical with the corresponding respective spectra of the same compound prepared by a different method, that is, by reacting 1-(4-pyridinyl)-2-(dimethylamino)ethenyl methyl ketone with alpha-cyanoacetamide.
  • 2
  • [ 80047-33-2 ]
  • [ 151-50-8 ]
  • [ 78415-72-2 ]
  • 3
  • [ 78415-72-2 ]
  • [ 84884-31-1 ]
  • 4
  • [ 78415-72-2 ]
  • [ 80047-24-1 ]
YieldReaction ConditionsOperation in experiment
72% With sulfuric acid; at 120℃; for 0.25h;Inert atmosphere; Concentrated sulfuric acid (350 L, 6.3 mmol, 14 equivalents) was added to 6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile (95 mg, 0.450 mmol, 1 equivalent), and the solution was heated to 120 C for 15 minutes. The solution was then cooled to 0 C and diluted with water, whereupon concentrated ammonium hydroxide was added to bring the pH to 10. The resulting precipitate was filtered and dried to give the desired product as a white solid (74 mg, 72%).
  • 5
  • [ 78415-72-2 ]
  • 5-cyano-1,6-dihydro-2-methyl-6-oxo-3,4'-bipyridine-1'-oxide [ No CAS ]
  • 6
  • [ 88349-61-5 ]
  • [ 109-77-3 ]
  • [ 78415-72-2 ]
  • 7
  • (Z)-4-Methoxy-3-pyridin-4-yl-but-3-en-2-one [ No CAS ]
  • [ 109-77-3 ]
  • [ 78415-72-2 ]
  • 8
  • [ 78504-61-7 ]
  • [ 107-91-5 ]
  • [ 78415-72-2 ]
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