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[ CAS No. 578-46-1 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Chemical Structure| 578-46-1
Chemical Structure| 578-46-1
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Product Details of [ 578-46-1 ]

CAS No. :578-46-1 MDL No. :MFCD00007814
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IGDYNWKWXUCIJB-UHFFFAOYSA-N
M.W :152.15 Pubchem ID :11356
Synonyms :

Calculated chemistry of [ 578-46-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.63
TPSA : 71.84 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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.651 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.117 mg/ml ; 0.000768 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.47 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 578-46-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P280-P301+P310-P311 UN#:2660
Hazard Statements:H301+H311+H331-H373-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 578-46-1 ]

* 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 [ 578-46-1 ]
  • Downstream synthetic route of [ 578-46-1 ]

[ 578-46-1 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 578-46-1 ]
  • [ 431-03-8 ]
  • [ 17635-21-1 ]
YieldReaction ConditionsOperation in experiment
82% With indium; indium(III) chloride In methanol for 2.33333 h; Reflux; Inert atmosphere General procedure: 4.2. General procedure for the indium-mediated reductivecyclization of 2-nitroanilines to prepare quinoxalines A mixture of the 2-nitroaniline derivative (1.0 mmol), dione (1.0or 2.0 mmol), indium (0.574 g, 5.0 mmol), and acetic acid (0.300 g,5 mmol or 0.600 g,10 mmol) or indium chloride (0.221 g,1 mmol or0.265 g,1.2 mmol) in methanol (5 mL) or toluene (5 mL) was stirredat 50 C, 80 C, or reux under a nitrogen atmosphere. After com-pletion of the reaction, the reaction mixture was diluted with ethylacetate (30 mL), ltered through Celite, and the ltrate was pouredinto 10percent NaHCO3 (30 mL) and extracted with ethyl acetate(30 mL3). The combined organic extracts were dried over MgSO4,ltered, and concentrated. The residue was eluted with ethyl ace-tate/hexane (v/v10/90) through a silica gel column to give thecorresponding pure quinoxaline. Quinoxaline structures werecharacterized by 1H NMR, 13C NMR, FTIR, and GCeMS, and weremostly known compounds. For unknown compounds, elementalanalysis data were additionally obtained. 4.2.1. 2,3-Dimethylquinoxaline (5).19,31aef Yield 87percent. Yellow solid,mp 109e110 C (lit.31f mp 105 C). TLC (10percent ethyl acetate/hexane) Rf0.30; 1H NMR (400 MHz, CDCl3) d 7.91 (dd, 2H, J6.3, 3.5 Hz), 7.59(dd, 1H, J6.3, 3.5 Hz), 2.66 (s, 6H); 13C NMR (100 MHz, CDCl3)d 153.4, 141.0, 128.7, 128.2, 23.1; IR (KBr) 3109, 3078, 3030, 2995,2953, 2914, 1490, 1398, 1164 cm1;GCeMS m/z (rel intensity) 158(M, 99), 117 (100), 76 (28), 50 (12).
Reference: [1] Tetrahedron, 2015, vol. 71, # 8, p. 1215 - 1226
  • 2
  • [ 578-46-1 ]
  • [ 131019-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 3
  • [ 578-46-1 ]
  • [ 38939-88-7 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 2742
  • 4
  • [ 537-92-8 ]
  • [ 611-05-2 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1624
[2] Journal of the Society of Chemical Industry, London, 1939, vol. 58, p. 152
[3] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
[4] Journal of the Society of Chemical Industry, London, 1939, vol. 58, p. 152
[5] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 5
  • [ 601-87-6 ]
  • [ 611-05-2 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1767 - 1772
  • 6
  • [ 578-46-1 ]
  • [ 40385-54-4 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 2742
[2] Journal of the Chemical Society, 1926, p. 3221
[3] Journal of Organic Chemistry, 1961, vol. 26, p. 2805 - 2809
  • 7
  • [ 578-46-1 ]
  • [ 446-34-4 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 8, p. 2376 - 2377
  • 8
  • [ 610-39-9 ]
  • [ 578-46-1 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 24, p. 4992 - 4993
[2] Tetrahedron Letters, 1994, vol. 35, # 49, p. 9217 - 9220
  • 9
  • [ 19164-41-1 ]
  • [ 578-46-1 ]
  • [ 89-62-3 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 19, p. 2707 - 2712
[2] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
[3] Farmaco, 2001, vol. 56, # 10, p. 799 - 802
  • 10
  • [ 537-92-8 ]
  • [ 611-05-2 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1624
[2] Journal of the Society of Chemical Industry, London, 1939, vol. 58, p. 152
[3] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
[4] Journal of the Society of Chemical Industry, London, 1939, vol. 58, p. 152
[5] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 11
  • [ 610-39-9 ]
  • [ 578-46-1 ]
  • [ 89-62-3 ]
Reference: [1] Journal of the Chemical Society, 1921, vol. 119, p. 1052
[2] Journal of the Chemical Society, 1929, p. 2742
[3] Journal of the Chemical Society, 1920, vol. 117, p. 856
  • 12
  • [ 102871-93-2 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, 1913, vol. 103, p. 897[2] Journal of the Chemical Society, 1917, vol. 111, p. 613
[3] Justus Liebigs Annalen der Chemie, 1890, vol. 259, p. 224
  • 13
  • [ 38512-82-2 ]
  • [ 578-46-1 ]
Reference: [1] Helvetica Chimica Acta, 1935, vol. 18, p. 1343,1347, 1348
  • 14
  • [ 108-44-1 ]
  • [ 51366-39-3 ]
  • [ 578-46-1 ]
Reference: [1] Chemische Berichte, 1891, vol. 24, p. 564
  • 15
  • [ 537-92-8 ]
  • [ 578-46-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1908, vol. 359, p. 76
[2] Journal of the Chemical Society, 1903, vol. 83, p. 331
[3] Recueil des Travaux Chimiques des Pays-Bas, 1942, vol. 61, p. 647,658
  • 16
  • [ 25917-89-9 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, 1913, vol. 103, p. 1397
[2] Journal of the Chemical Society, 1913, vol. 103, p. 1397
  • 17
  • [ 700-38-9 ]
  • [ 578-46-1 ]
Reference: [1] Helvetica Chimica Acta, 1935, vol. 18, p. 1343,1347, 1348
  • 18
  • [ 7418-36-2 ]
  • [ 578-46-1 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1942, vol. 61, p. 647,658
  • 19
  • [ 601-87-6 ]
  • [ 611-05-2 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1767 - 1772
  • 20
  • [ 610-39-9 ]
  • [ 7664-41-7 ]
  • [ 578-46-1 ]
  • [ 89-62-3 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 856
[2] Journal of the Chemical Society, 1921, vol. 119, p. 1052
  • 21
  • [ 102871-93-2 ]
  • [ 578-46-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1890, vol. 259, p. 224
  • 22
  • [ 7647-01-0 ]
  • [ 7418-36-2 ]
  • [ 578-46-1 ]
Reference: [1] Journal of the Chemical Society, 1903, vol. 83, p. 331
  • 23
  • [ 578-46-1 ]
  • [ 403-21-4 ]
Reference: [1] Patent: US2006/14807, 2006, A1, . Location in patent: Page/Page column sheet 2; 44-45
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