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[ CAS No. 55686-94-7 ] {[proInfo.proName]}

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Chemical Structure| 55686-94-7
Chemical Structure| 55686-94-7
Structure of 55686-94-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55686-94-7 ]

CAS No. :55686-94-7 MDL No. :MFCD00033669
Formula : C8H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DCWHGXURAAYUEC-UHFFFAOYSA-N
M.W : 209.59 Pubchem ID :4054780
Synonyms :

Calculated chemistry of [ 55686-94-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.37
TPSA : 71.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.264 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.135 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0978 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 55686-94-7 ]

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 [ 55686-94-7 ]

* 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 [ 55686-94-7 ]
  • Downstream synthetic route of [ 55686-94-7 ]

[ 55686-94-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 89898-96-4 ]
  • [ 55686-94-7 ]
YieldReaction ConditionsOperation in experiment
96% for 3 h; Reflux In a round bottom flask, a mixture of 7-nitroquinoxalin-2-ol (3) (12.73 g, 67 mmol) in 20 mL of phosphoryl chloride(POCl3) was refluxed for 3 h. Then, the mixture wasslowly poured into a stirred mixture of ice and water. Theprecipitate was filtrated and washed with water to obtain13.43 g of a red/cherry solid. Yield 96percent; mp 183-186 °C(lit. 185-189 °C);5 ATR/FTIR ν / cm-1 3092, 3048, 1682,1525, 1350, 740; 1H NMR (200 MHz, DMSO-d6) δ 9.22(s, 1H, H3), 8.88 (d, 1H, J 3.0, H8), 8.59 (dd, 1H, J 2.0, 9.0, H6), 8.39 (d, 1H, J 9.0, H5); 13C NMR (100 MHz,DMSO-d6) δ 149.2, 148.8, 148.3, 142.8, 140.2, 130.9,124.1, 123.9; DEPT-135 (100 MHz, DMSO-d6) δ 148.8,130.9, 124.1, 123.9; MS 209.1 + 211.1.
Reference: [1] Journal of the Brazilian Chemical Society, 2017, vol. 28, # 10, p. 1874 - 1878
[2] Tetrahedron Letters, 1991, vol. 32, # 10, p. 1311 - 1314
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 13, p. 6169 - 6186
[4] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4508 - 4522
  • 2
  • [ 109541-16-4 ]
  • [ 55686-94-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 8, p. 663 - 670
  • 3
  • [ 1196-57-2 ]
  • [ 55686-94-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4508 - 4522
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 13, p. 6169 - 6186
[3] Journal of the Brazilian Chemical Society, 2017, vol. 28, # 10, p. 1874 - 1878
  • 4
  • [ 6639-87-8 ]
  • [ 55686-94-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 8, p. 663 - 670
  • 5
  • [ 95-54-5 ]
  • [ 55686-94-7 ]
Reference: [1] Journal of the Brazilian Chemical Society, 2017, vol. 28, # 10, p. 1874 - 1878
  • 6
  • [ 89898-96-4 ]
  • [ 55686-94-7 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 658[2] Chem.Abstr., 1959, p. 21979
[3] Justus Liebigs Annalen der Chemie, 1953, vol. 579, p. 212,220
[4] Journal of the Chemical Society, 1956, p. 26,27
[5] Journal of the Chemical Society, 1961, p. 1246,1250
  • 7
  • [ 55686-94-7 ]
  • [ 89898-96-4 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 26,27
[2] Justus Liebigs Annalen der Chemie, 1953, vol. 579, p. 212,220
[3] Yakugaku Zasshi, 1959, vol. 79, p. 658[4] Chem.Abstr., 1959, p. 21979
  • 8
  • [ 55686-94-7 ]
  • [ 1346242-81-6 ]
Reference: [1] Patent: WO2011/135376, 2011, A1,
[2] Patent: WO2011/135376, 2011, A1,
[3] Patent: WO2011/135376, 2011, A1,
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