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[ CAS No. 79780-61-3 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 79780-61-3
Chemical Structure| 79780-61-3
Chemical Structure| 79780-61-3
Structure of 79780-61-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 79780-61-3 ]

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Product Details of [ 79780-61-3 ]

CAS No. :79780-61-3 MDL No. :MFCD18806056
Formula : C8H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZRMXARGXRHLBDO-UHFFFAOYSA-N
M.W : 158.16 Pubchem ID :45122129
Synonyms :

Calculated chemistry of [ 79780-61-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.68
TPSA : 99.62 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 : Yes
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.07 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -2.78
Solubility : 0.26 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.29 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 79780-61-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 79780-61-3 ]

* 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 [ 79780-61-3 ]

[ 79780-61-3 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 79780-61-3 ]
  • [ 203915-43-9 ]
  • [ 1537908-86-3 ]
YieldReaction ConditionsOperation in experiment
84% In acetic acid Reflux; Inert atmosphere;
  • 2
  • [ 20138-79-8 ]
  • [ 79780-61-3 ]
YieldReaction ConditionsOperation in experiment
85% With iron In acetic acid for 0.5h; Reflux;
50% With sodium tetrahydroborate; cobalt(II) chloride hexahydrate In tetrahydrofuran; ethanol for 3h; Reflux;
Stage #1: benzo[c][1,2,5]thiadiazole-4,7-dicarbonitrile With cobalt(II) chloride hexahydrate In tetrahydrofuran; ethanol for 0.25h; Stage #2: With sodium tetrahydroborate In tetrahydrofuran; ethanol for 2h; Reflux;
  • 3
  • [ 27318-90-7 ]
  • [ 79780-61-3 ]
  • 10,13-dicyanodipyrido-[3,2-a:2’,3’-c]phenazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.76 g With potassium carbonate In ethanol for 24h; Reflux; Inert atmosphere;
  • 4
  • [ 95-54-5 ]
  • [ 79780-61-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: thionyl chloride / dichloromethane 2.1: hydrogen bromide; bromine 3.1: N,N-dimethyl-formamide / 3 h / Inert atmosphere; Reflux 3.2: 0.5 h / 20 °C 4.1: cobalt(II) chloride hexahydrate / ethanol; tetrahydrofuran / 0.25 h 4.2: 2 h / Reflux
  • 5
  • [ 22706-22-5 ]
  • [ 79780-61-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogen bromide; bromine 2.1: N,N-dimethyl-formamide / 3 h / Inert atmosphere; Reflux 2.2: 0.5 h / 20 °C 3.1: cobalt(II) chloride hexahydrate / ethanol; tetrahydrofuran / 0.25 h 3.2: 2 h / Reflux
  • 6
  • [ 15155-41-6 ]
  • [ 79780-61-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N,N-dimethyl-formamide / 3 h / Inert atmosphere; Reflux 1.2: 0.5 h / 20 °C 2.1: cobalt(II) chloride hexahydrate / ethanol; tetrahydrofuran / 0.25 h 2.2: 2 h / Reflux
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 3 h / Reflux 2: sodium tetrahydroborate; cobalt(II) chloride hexahydrate / ethanol; tetrahydrofuran / 3 h / Reflux
  • 7
  • [ 23783-80-4 ]
  • [ 79780-61-3 ]
  • C20H8N4O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With acetic acid Heating; 16 Synthesis of compound A42: Compound A2 (2.15g, 10mmol), A41 (3.16g, 20mmol) and 10ml of acetic acid were heated overnight, the reaction mixture was cooled to room temperature, the resulting solid was filtered, and washed with ethanol and water to obtain A42 (2.12g, 63% )
  • 8
  • [ 79780-61-3 ]
  • C11H3N3O2 [ No CAS ]
  • C19H5N7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With acetic acid Heating; 20 Synthesis of compound DPC-20: Compound A3 (2.09g, 10mmol), A23 (3.16g, 20mmol) and 10ml of acetic acid were heated overnight, the reaction mixture was cooled to room temperature, the resulting solid was filtered, and washed with ethanol and water to obtain DPC-20 (2.85g, 86%),
  • 9
  • [ 18436-22-1 ]
  • [ 79780-61-3 ]
  • 2,3-bis(4-(diphenylamino)phenyl)quinoxaline-5,8-dicarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With sodium acetate; acetic acid In ethanol at 100℃; for 12h;
  • 10
  • [ 1015221-29-0 ]
  • [ 79780-61-3 ]
  • C23H24N4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% In nitrobenzene at 190℃; Inert atmosphere;
  • 11
  • [ 79780-61-3 ]
  • C23H26N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: nitrobenzene / 190 °C / Inert atmosphere 2: potassium hydroxide / ethylene glycol; water / 8 h
  • 12
  • [ 79780-61-3 ]
  • C23H30N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: nitrobenzene / 190 °C / Inert atmosphere 2: potassium hydroxide / ethylene glycol; water / 8 h 3: lithium aluminium tetrahydride / tetrahydrofuran / 6 h / 20 - 50 °C / Inert atmosphere
  • 13
  • [ 79780-61-3 ]
  • C23H26N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: nitrobenzene / 190 °C / Inert atmosphere 2: potassium hydroxide / ethylene glycol; water / 8 h 3: lithium aluminium tetrahydride / tetrahydrofuran / 6 h / 20 - 50 °C / Inert atmosphere 4: manganese(IV) oxide / dichloromethane / 3 h / 20 °C / Inert atmosphere
  • 14
  • [ 79780-61-3 ]
  • C37H40N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: nitrobenzene / 190 °C / Inert atmosphere 2: potassium hydroxide / ethylene glycol; water / 8 h 3: lithium aluminium tetrahydride / tetrahydrofuran / 6 h / 20 - 50 °C / Inert atmosphere 4: manganese(IV) oxide / dichloromethane / 3 h / 20 °C / Inert atmosphere 5: pyrrolidine / dichloromethane / 20 °C / Inert atmosphere; Molecular sieve
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