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[ CAS No. 6973-93-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6973-93-9
Chemical Structure| 6973-93-9
Chemical Structure| 6973-93-9
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Product Details of [ 6973-93-9 ]

CAS No. :6973-93-9 MDL No. :MFCD07643256
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DNCKPMPEGDANJK-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :96030
Synonyms :

Calculated chemistry of [ 6973-93-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 49.59
TPSA : 91.74 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.42
Log Po/w (XLOGP3) : -0.48
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 11.0 mg/ml ; 0.0623 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 18.6 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.293 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 6973-93-9 ]

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

Application In Synthesis of [ 6973-93-9 ]

* 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 [ 6973-93-9 ]

[ 6973-93-9 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 103272-68-0 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride
  • 3
  • [ 856336-33-9 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tin(ll) chloride
  • 5
  • [ 115581-86-7 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
With ammonium formate
YieldReaction ConditionsOperation in experiment
With water; iron(III) chloride
  • 7
  • [ 95-92-1 ]
  • [ 615-71-4 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
79% With ytterbium triflare at 80℃; for 1h;
  • 8
  • [ 6973-93-9 ]
  • [ 115581-89-0 ]
YieldReaction ConditionsOperation in experiment
79% Stage #1: 6-amino-2,3(1H,4H)-quinoxalinedione With hydrogenchloride; sodium nitrite at 0℃; for 0.25h; Stage #2: With sodium azide In water at 0 - 20℃; for 10h;
  • 9
  • [ 6973-93-9 ]
  • 6-azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: aq. HCl; NaNO2 / 0.25 h / 0 °C 1.2: 79 percent / NaN3 / H2O / 10 h / 0 - 20 °C 2.1: 72 percent / HNO3; AcOH / 16 h
  • 10
  • [ 99-56-9 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 86 percent / 24 h / Heating 2: 90 percent / H2 / Pd/C / ethyl acetate; ethanol / 1551.44 Torr
Multi-step reaction with 2 steps 2: SnCl2; concentrated aqueous HCl
  • 11
  • [ 6639-79-8 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: KNO3, H2SO4 2: HCOONH4 / Pd/C
  • 12
  • [ 6973-93-9 ]
  • N-(7-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-6-yl)-acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: KNO3, H2SO4
  • 13
  • [ 69065-87-8 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Fe, AcOH / Heating 2: KNO3, H2SO4 3: HCOONH4 / Pd/C
  • 14
  • [ 89-63-4 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 2: Fe, AcOH / Heating 3: KNO3, H2SO4 4: HCOONH4 / Pd/C
  • 15
  • [ 89-61-2 ]
  • [ 6973-93-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: NH2 3: Fe, AcOH / Heating 4: KNO3, H2SO4 5: HCOONH4 / Pd/C
  • 16
  • [ 6973-93-9 ]
  • [ 154017-59-1 ]
YieldReaction ConditionsOperation in experiment
83% With trifluoroacetic anhydride In trifluoroacetic acid 5.a a) a) Preparation of 6-trifluoroacetamido-2,3(1H,4H)-quinoxalinedione A solution of 28 g (0.16 mol) of 6-amino-2,3(1H,4H)-quinoxalinedione in 200 ml of trifluoroacetic acid was refluxed with 35.7 g (0.17 mol) of trifluoroacetic anhydride for one hour. The reaction mixture was cooled, and the crude product was filtered off and worked up by conventional methods. Yield: 83% Melting point>330° C. 1 H-NMR (D6 -DMSO): δ (ppm): 7.1 (1H); 7.3 (1H); 7.6 (1H); 11.3 (1H); 12.1 (1H)
83% With trifluoroacetic anhydride In trifluoroacetic acid 3.a a) a) Preparation of 6-trifluoroacetamidoquinoxaline-2,3(1H,4H)-dione A solution of 28 g (0.16 mol) of 6-aminoquinoxaline-2,3(1H,4H)-dione in 200 ml of trifluoroacetic acid was refluxed with 35.7 g (0.17 mol) of trifluoroacetic anhydride for one hour. The mixture was cooled and then the precipitated crude product was filtered off with suction and worked up by conventional methods. Yield: 83%. Melting point >330° C. 1 H-NMR (D6 -DMSO): δ=7.1 (1H); 7.3 (1H); 7.6 (1H); 11.3 (1H); 12.1 (1H) ppm.
  • 17
  • [ 85469-80-3 ]
  • [ 6973-93-9 ]
  • [ 154017-50-2 ]
YieldReaction ConditionsOperation in experiment
97% 16 6-(2-Methoxy-1-pyrrolyl)-2,3(1H,4H)-quinoxalinedione EXAMPLE 16 6-(2-Methoxy-1-pyrrolyl)-2,3(1H,4H)-quinoxalinedione 28 mmol of 6-amino-2,3(1H,4H)-quinoxalinedione were reacted with 28 mmol of 2,2,5-trimethoxytetrahydrofuran by the method of Example 5d. Yield: 97% Melting point>310° C. 1 H-NMR (D6 -DMSO): δ (ppm): 3.6 (3H); 6.3 (1H); 7.0 (2H); 7.1 (1H); 7.2 (2H); 12.0 (2H)
  • 18
  • [ 6973-93-9 ]
  • [ 154017-60-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trifluoroacetic anhydride / trifluoroacetic acid 2: sodium nitrate / sulfuric acid
  • 19
  • [ 6973-93-9 ]
  • [ 59827-87-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trifluoroacetic anhydride / trifluoroacetic acid 2: sodium nitrate / sulfuric acid 3: hydrogenchloride / ethanol
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