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[ CAS No. 80047-24-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80047-24-1
Chemical Structure| 80047-24-1
Structure of 80047-24-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80047-24-1 ]

CAS No. :80047-24-1 MDL No. :MFCD09800601
Formula : C12H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWKVSFPUHCMFJY-UHFFFAOYSA-N
M.W : 229.23 Pubchem ID :12799331
Synonyms :

Calculated chemistry of [ 80047-24-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.35
TPSA : 88.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 3.21 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 4.09 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0199 mg/ml ; 0.0000869 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 80047-24-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80047-24-1 ]

* 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.

  • Upstream synthesis route of [ 80047-24-1 ]
  • Downstream synthetic route of [ 80047-24-1 ]

[ 80047-24-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 78415-72-2 ]
  • [ 80047-24-1 ]
YieldReaction ConditionsOperation in experiment
72% at 120℃; for 0.25 h; 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, 72percent).
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 635 - 640
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 11, p. 3021 - 3029
  • 2
  • [ 108-89-4 ]
  • [ 80047-24-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 635 - 640
  • 3
  • [ 6304-16-1 ]
  • [ 80047-24-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 635 - 640
  • 4
  • [ 78504-61-7 ]
  • [ 80047-24-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 5, p. 635 - 640
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