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[ CAS No. 52838-39-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52838-39-8
Chemical Structure| 52838-39-8
Chemical Structure| 52838-39-8
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Product Details of [ 52838-39-8 ]

CAS No. :52838-39-8 MDL No. :MFCD03703470
Formula : C3H5N3O Boiling Point : -
Linear Structure Formula :- InChI Key :XPXWYVCQCNFIIJ-UHFFFAOYSA-N
M.W : 99.09 Pubchem ID :2060250
Synonyms :

Calculated chemistry of [ 52838-39-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.67
TPSA : 64.94 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) : -7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -0.92
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : -0.76
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : -0.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.4
Solubility : 39.1 mg/ml ; 0.395 mol/l
Class : Very soluble
Log S (Ali) : 0.04
Solubility : 109.0 mg/ml ; 1.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.81
Solubility : 15.2 mg/ml ; 0.153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 52838-39-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52838-39-8 ]

* 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 [ 52838-39-8 ]
  • Downstream synthetic route of [ 52838-39-8 ]

[ 52838-39-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2302-87-6 ]
  • [ 52838-39-8 ]
YieldReaction ConditionsOperation in experiment
0.50 g With trichlorophosphate In 1,2-dimethoxyethane at 70℃; for 2 h; In the case of2-Acetylhydrazinecarboxamide1.17 g (9.99 mmol)Was suspended in 23 ml of dimethoxyethane,1.68 g (10.96 mmol) of phosphorus oxychloride was added,And the mixture was stirred at 70 ° C. for 2 hours. After completion of stirring, the solvent in the reaction mixture was distilled off under reduced pressure, 10 ml of water and 100 ml of ethyl acetate were added, and sodium carbonate was added until the pH of the aqueous phase became 8. The resulting mixed solution was extracted with ethyl acetate (100 ml × twice), the organic layer was dried with sodium sulfate, and the solvent was distilled off to obtain 0.50 g of the objective compound as a white solid.
0.5 g With trichlorophosphate In 1,2-dimethoxyethane at 70℃; for 2 h; 1.17 g (9.99 mmol) of 2-acetylhydrazinecarboxamide was suspended in 23 ml of dimethoxyethane, 1.68 g (10.96 mmol) of phosphorus oxychloride was added, and the mixture was stirred at 70 ° C. for 2 hours. After completion of the stirring, the solvent in the reaction mixture was distilled off under reduced pressure, 10 ml of water and 100 ml of ethyl acetate were added, then sodium carbonateWas added. The resulting mixed solution was extracted with ethyl acetate (100 ml × twice), the organic layer was dried with sodium sulfate, and the solvent was distilled off to obtain 0.50 g of the objective compound as a white solid.
Reference: [1] Patent: JP2017/25054, 2017, A, . Location in patent: Paragraph 0230
[2] Patent: JP2018/76298, 2018, A, . Location in patent: Paragraph 0201; 0202
  • 2
  • [ 99319-29-6 ]
  • [ 52838-39-8 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1985, vol. 25, # 4, p. 136 - 137
  • 3
  • [ 2302-88-7 ]
  • [ 52838-39-8 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1929, vol. <2> 122, p. 306
[2] RSC Advances, 2013, vol. 3, # 21, p. 7684 - 7687
  • 4
  • [ 2302-88-7 ]
  • [ 1518-16-7 ]
  • [ 52838-39-8 ]
  • [ 1022193-69-6 ]
  • [ 1022193-73-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 2, p. 323 - 328
  • 5
  • [ 506-68-3 ]
  • [ 1068-57-1 ]
  • [ 52838-39-8 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1975, vol. 11, p. 1272 - 1277[2] Khimiya Geterotsiklicheskikh Soedinenii, 1975, vol. 11, # 11, p. 1493 - 1498
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