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[ CAS No. 17220-38-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17220-38-1
Chemical Structure| 17220-38-1
Chemical Structure| 17220-38-1
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Product Details of [ 17220-38-1 ]

CAS No. :17220-38-1 MDL No. :MFCD00138084
Formula : C2H4N4O Boiling Point : -
Linear Structure Formula :- InChI Key :JHJVSUCUNFXIHN-UHFFFAOYSA-N
M.W : 100.08 Pubchem ID :537677
Synonyms :

Calculated chemistry of [ 17220-38-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.11
TPSA : 90.96 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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.54
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : -0.27
Consensus Log Po/w : -0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 20.9 mg/ml ; 0.209 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 11.2 mg/ml ; 0.111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.07
Solubility : 85.4 mg/ml ; 0.853 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 17220-38-1 ]

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 [ 17220-38-1 ]

* 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 [ 17220-38-1 ]
  • Downstream synthetic route of [ 17220-38-1 ]

[ 17220-38-1 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 2580-79-2 ]
  • [ 17220-38-1 ]
YieldReaction ConditionsOperation in experiment
52% With potassium hydroxide In ethylene glycol at 120 - 170℃; for 1 h; EXAMPLE 1
Diaminofurazan.
In a 500-ml round bottom flask equipped with a mechanical stirrer and a thermometer, ethylene glycol (150 ml) was heated to 120° C., and to this solution were added diaminoglyoxime (50 g, 0.42 mol) and then potassium hydroxide (24 g, 0.42 mol).
The reaction mixture was heated at 170° C. for one hour.
The clear solution was cooled to room temperature and poured into a mixture of ice (500 g) and water (100 ml).
The mixture was shaken for five minutes until solid crystals of diaminofurazan were formed.
The precipitate was filtered and washed with 20 ml of cold water and air-dried overnight to give 22 g (52percent) of off-white solid: mp 179-181° C. lit Gunasekaran, A. et al, supra, 179-180° C.; 1H NMR (DMSO-d6), 5.81 (s) ppm.
52% at 165℃; for 0.5 h; EXAMPLE 2
A solution of diaminoglyoxime (1.80 g, 15 mmol) in 5.0 ml of ethylene glycol was heated at 165° C. for 30 minutes.
The clear solution was then cooled to 25° C. and diluted with 50 ml of cold water.
The resulting solution was saturated with sodium chloride and subsequently extracted with ethyl acetate (3*50 ml).
The combined organic layer was washed with brine and dried over MgSO4.
Concentration by rotary evaporation gave pure diaminofurazan (780 mg, 52percent).
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 4, p. 1405 - 1408
[2] Journal of Chemical Research, 2005, # 4, p. 245 - 247
[3] Patent: US2009/137816, 2009, A1, . Location in patent: Page/Page column 1-2
[4] Patent: US2009/137816, 2009, A1, . Location in patent: Page/Page column 2
[5] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 3, p. 1057 - 1060
[6] Journal of Heterocyclic Chemistry, 1968, vol. 5, p. 83 - 87
[7] Journal of Organic Chemistry, 1975, vol. 40, p. 2749 - 2752
[8] Tetrahedron Letters, 2002, vol. 43, # 27, p. 4741 - 4745
[9] Patent: US2009/137816, 2009, A1, . Location in patent: Page/Page column 2
[10] Journal of Fluorine Chemistry, 2012, vol. 143, p. 112 - 122,11
  • 2
  • [ 131543-46-9 ]
  • [ 17220-38-1 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 11, p. 4437 - 4445
[2] RSC Advances, 2015, vol. 5, # 35, p. 27305 - 27312
[3] Journal of Materials Chemistry A, 2015, vol. 3, # 15, p. 8156 - 8164
[4] Journal of the American Chemical Society, 2015, vol. 137, # 51, p. 15984 - 15987
[5] Organic and Biomolecular Chemistry, 2018, vol. 16, # 43, p. 8034 - 8037
  • 3
  • [ 129282-39-9 ]
  • [ 17220-38-1 ]
Reference: [1] Russian Chemical Bulletin, 2002, vol. 51, # 8, p. 1533 - 1539
  • 4
  • [ 129282-40-2 ]
  • [ 17220-38-1 ]
Reference: [1] Russian Chemical Bulletin, 2002, vol. 51, # 8, p. 1533 - 1539
  • 5
  • [ 146859-32-7 ]
  • [ 17220-38-1 ]
Reference: [1] Russian Chemical Bulletin, 2002, vol. 51, # 8, p. 1533 - 1539
  • 6
  • [ 152845-81-3 ]
  • [ 17220-38-1 ]
Reference: [1] Russian Chemical Bulletin, 2002, vol. 51, # 8, p. 1533 - 1539
  • 7
  • [ 155438-30-5 ]
  • [ 17220-38-1 ]
Reference: [1] Russian Chemical Bulletin, 2002, vol. 51, # 8, p. 1533 - 1539
  • 8
  • [ 606-23-5 ]
  • [ 78350-49-9 ]
  • [ 1807-49-4 ]
  • [ 17220-38-1 ]
Reference: [1] Mendeleev Communications, 2002, vol. 12, # 4, p. 159 - 162
  • 9
  • [ 557-30-2 ]
  • [ 17220-38-1 ]
Reference: [1] Journal of Chemical Research, 2005, # 4, p. 245 - 247
  • 10
  • [ 120493-20-1 ]
  • [ 17220-38-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1988, p. 707[2] Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 6, p. 856 - 857
  • 11
  • [ 120493-21-2 ]
  • [ 17220-38-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1988, p. 707[2] Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 6, p. 856 - 857
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