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Chemical Structure| 7467-91-6 Chemical Structure| 7467-91-6
Chemical Structure| 7467-91-6

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CAS No.: 7467-91-6

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Product Details of [ 7467-91-6 ]

CAS No. :7467-91-6
Formula : C8H6N2O
M.W : 146.15
SMILES Code : OC1=CC=C2N=CC=NC2=C1
MDL No. :MFCD07364440
InChI Key :RQPVXTQTNVVKEJ-UHFFFAOYSA-N
Pubchem ID :135420609

Safety of [ 7467-91-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 7467-91-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 10
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 41.56
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

46.01 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.17
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.23
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.34
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.26
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.5
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.1

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.19
Solubility 0.936 mg/ml ; 0.0064 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.79
Solubility 2.35 mg/ml ; 0.0161 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.73
Solubility 0.272 mg/ml ; 0.00186 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 Yes
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.32 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.39

Application In Synthesis [ 7467-91-6 ]

* 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 [ 7467-91-6 ]

[ 7467-91-6 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 7467-91-6 ]
  • [ 108-24-7 ]
  • [ 18514-81-3 ]
  • 2
  • [ 7467-91-6 ]
  • [ 105-39-5 ]
  • [ 100142-99-2 ]
  • 3
  • [ 7467-91-6 ]
  • [ 7467-92-7 ]
  • 4
  • [ 6639-82-3 ]
  • [ 7467-91-6 ]
  • 7
  • [ 7467-91-6 ]
  • [ 118-29-6 ]
  • [ 84174-58-3 ]
  • 8
  • [ 7467-91-6 ]
  • [ 358-23-6 ]
  • quinoxalin-6-yl triflate [ No CAS ]
  • 9
  • [ 7467-91-6 ]
  • [ 84174-57-2 ]
  • 10
  • [ 577-71-9 ]
  • [ 7467-91-6 ]
  • 13
  • [ 7467-91-6 ]
  • [ 313654-84-1 ]
  • C23H28N6O4 [ No CAS ]
  • 3-(1-piperazinyl)-1-[2-(6-quinoxalinyloxy)ethyl]-2(1H)-pyrazinone hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% TMAD (0.55 g, 3.20 mmol) was added to a stirred mixture of 2-[3-(4-tert-butoxycarbonyl-1-piperazinyl)-pyrazinyloxy]ethanol (1.00 g, 3.08 mmol), <strong>[7467-91-6]6-hydroxyquinoxaline</strong>* (0.45 g, 3.08 mmol) and triphenylphosphine (0.85 g, 3.24 mmol) in THF (10 mL) at room temperature. After 20 h, the reaction mixture was concentrated and put through a silica column using toluene/EtOAc (1 : 1) as eluent. The chromatographic procedure was repeated once. Solvents were removed in vacuo and the resulting N-t-BOC derivative was treated with dichloromethane/TFA/H2O (50: 45: 5; 20 mL) for 30 min with stirring. The reaction mixture was concentrated, dissolved in 0.1 M aqueous HCl and washed with toluene. The aqueous phase was frozen and lyophilized, dissolved in EtOH and concentrated to give 0.843 g (70percent) of the title compound. HRMS m/z calcd for C18H20N6O2 (M) + 352.1648, found 352.1642. *Prepared as described in J. Org. Chem. 1951,16, 438-442.
  • 16
  • [ 7467-91-6 ]
  • [ 5292-43-3 ]
  • C14H16N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.22 g With potassium carbonate; In acetone; at 20 - 55℃; for 9h; Underargon, to a solution of 6-ethoxyquinoxaline2(0.29 g, 1.65 mmol) in toluene (20 mL) was added aluminium chloride (0.80 g,5.96 mmol), and the reaction mixture was stirred at 100°C. After 17 h, thereaction mixture was cooled to room temperature, and diluted with 1M aqueousNaOH solution (15 mL) and water (20 mL). The solution was extracted with ethylacetate (60 mL) twice, and the combined organic extracts were washed withbrine, dried over anhydrous Na2SO4, filteredand evaporated under reduced pressure to afford the crude product of <strong>[7467-91-6]6-hydroxyquinoxaline</strong>as a brown oil. This crude product was dissolved in acetone (8.2 mL), and tothe solution were added potassium carbonate (1.14 g, 8.24 mmol) and tert-butylbromoacetate (0.24 mL, 1.64 mmol) at room temperature. The reaction mixture wasstirred at 55°C. After 9 h, the reaction mixture was filtered and washed withacetone. The filtrate was evaporated under reduced pressure, diluted withchloroform, washed with water and brine, dried over anhydrous Na2SO4,filtered and evaporated under reduced pressure. The crude product was purifiedby column chromatography (kanto60N, hexane / ethyl acetate, 5 / 1 to 3 / 1)to afford the tert-butyl ester of the titlecompound as a brown solid (0.22 g, 51percent for 2steps). This ester (0.21 g, 0.83 mmol) was added to 35percent aqueous HCl solution(12 mL), and the reaction mixture was stirred at room temperature. After 7 h,the reaction mixture was evaporated under reduced pressure, and the residue waswashed with diethyl ether to afford the title compound as a brown powder (0.18g, 79percent)
  • 17
  • [ 89770-34-3 ]
  • [ 7467-91-6 ]
YieldReaction ConditionsOperation in experiment
With aluminum (III) chloride; In toluene; at 100℃; for 17h;Inert atmosphere; Under argon, to a solution of 6-ethoxyquinoxaline2(0.29 g, 1.65 mmol) in toluene (20 mL) was added aluminium chloride (0.80 g,5.96 mmol), and the reaction mixture was stirred at 100°C. After 17 h, thereaction mixture was cooled to room temperature, and diluted with 1M aqueousNaOH solution (15 mL) and water (20 mL). The solution was extracted with ethylacetate (60 mL) twice, and the combined organic extracts were washed withbrine, dried over anhydrous Na2SO4, filteredand evaporated under reduced pressure to afford the crude product of 6-hydroxyquinoxalineas a brown oil. This crude product was dissolved in acetone (8.2 mL), and tothe solution were added potassium carbonate (1.14 g, 8.24 mmol) and tert-butylbromoacetate (0.24 mL, 1.64 mmol) at room temperature. The reaction mixture wasstirred at 55°C. After 9 h, the reaction mixture was filtered and washed withacetone. The filtrate was evaporated under reduced pressure, diluted withchloroform, washed with water and brine, dried over anhydrous Na2SO4,filtered and evaporated under reduced pressure. The crude product was purifiedby column chromatography (kanto60N, hexane / ethyl acetate, 5 / 1 to 3 / 1)to afford the tert-butyl ester of the titlecompound as a brown solid (0.22 g, 51percent for 2steps). This ester (0.21 g, 0.83 mmol) was added to 35percent aqueous HCl solution(12 mL), and the reaction mixture was stirred at room temperature. After 7 h,the reaction mixture was evaporated under reduced pressure, and the residue waswashed with diethyl ether to afford the title compound as a brown powder (0.18g, 79percent)
  • 18
  • [ 7467-91-6 ]
  • 6-((trifluoromethyl)sulfonyl)quinoxaline [ No CAS ]
  • 19
  • [ 7467-91-6 ]
  • [ 145100-51-2 ]
  • quinoxalin-6-yl triflate [ No CAS ]
  • 21
  • (quinoxalin-6-yl)boronic acid [ No CAS ]
  • [ 7467-91-6 ]
YieldReaction ConditionsOperation in experiment
88% With hydrazine hydrate; caesium carbonate; at 80℃; for 10h; 25 mL of reaction flask was added hydrazine hydrate (0.2 mmol)Benzopyrazine-6-boronic acid (0.5 mmol)Cesium carbonate (1.0 mmol),Hydrazine hydrate (1.0 mmol) and polyethylene glycol-400 (2.0 g).The mixture was reacted at 80 ° C until the reaction was complete.The reaction mixture was cooled to room temperature,The product was isolated by column chromatography after evaporation of the solvent under reduced pressure,Yield 88percent.
  • 22
  • [ 7467-91-6 ]
  • [ 67-66-3 ]
  • C9H6N2O2 [ No CAS ]
  • 23
  • [ 7467-91-6 ]
  • C15H11N3O [ No CAS ]
  • 24
  • [ 95-83-0 ]
  • [ 7467-91-6 ]
 

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