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[ CAS No. 22200-50-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22200-50-6
Chemical Structure| 22200-50-6
Chemical Structure| 22200-50-6
Structure of 22200-50-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22200-50-6 ]

CAS No. :22200-50-6 MDL No. :MFCD00511002
Formula : C9H5ClIN Boiling Point : -
Linear Structure Formula :- InChI Key :JKZGHMPCBJVWEL-UHFFFAOYSA-N
M.W : 289.50 Pubchem ID :10589540
Synonyms :

Calculated chemistry of [ 22200-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.47
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0279 mg/ml ; 0.0000965 mol/l
Class : Moderately soluble
Log S (Ali) : -2.73
Solubility : 0.542 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00159 mg/ml ; 0.0000055 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 22200-50-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22200-50-6 ]

* 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.

  • Upstream synthesis route of [ 22200-50-6 ]
  • Downstream synthetic route of [ 22200-50-6 ]

[ 22200-50-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 22200-50-6 ]
  • [ 81764-16-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 7, p. 754 - 757[2] Khimiya Geterotsiklicheskikh Soedinenii, 1980, # 7, p. 972 - 975
  • 2
  • [ 22297-71-8 ]
  • [ 22200-50-6 ]
YieldReaction ConditionsOperation in experiment
95% at 90℃; for 18 h; Thionyl chloride [130 ml] was added to Intermediate 4 (7.9 g, 29.15 mmol) to give a suspension. A few drops of dimethylformamide were added and the mixture was heated in an oil bath at 90° C. under nitrogen for approximately 18 hours. The solution was cooled and concentrated in vacuo. The resulting residue was azeotroped with toluene and the solid obtained was triturated using diethyl ether. A pale yellow solid was collected by filtration and washed with more ether to provide the desired product (9.003 g, 95percent).
80% for 2 h; Heating / reflux Compound 6-F (4.5 g) was dissolved in 30 mL of POCI3. The solution was heated to reflux for 2 hours. The excess amount of POCI3 was removed by evaporation under vacuum. The residue was basified with NH40H and extracted with EtOAc. The organic layer was concentrated to give 3.95 g (80percent yield) of 4-chloro-7-iodoquinoline 6-G as a yellow solid.
Reference: [1] Patent: US2008/234267, 2008, A1, . Location in patent: Page/Page column 13
[2] Patent: WO2005/63739, 2005, A1, . Location in patent: Page/Page column 53
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 7, p. 754 - 757[4] Khimiya Geterotsiklicheskikh Soedinenii, 1980, # 7, p. 972 - 975
[5] Journal of the American Chemical Society, 1949, vol. 71, p. 3236
[6] Journal of the American Chemical Society, 1946, vol. 68, p. 113,115
[7] Journal of Medicinal Chemistry, 1998, vol. 41, # 25, p. 4918 - 4926
[8] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 18, p. 5170 - 5173
  • 3
  • [ 22200-48-2 ]
  • [ 22200-50-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 25, p. 4918 - 4926
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 3236
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 18, p. 5170 - 5173
  • 4
  • [ 626-01-7 ]
  • [ 22200-50-6 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3236
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 113,115
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 18, p. 5170 - 5173
  • 5
  • [ 22200-49-3 ]
  • [ 22200-50-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 25, p. 4918 - 4926
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 3236
  • 6
  • [ 22200-47-1 ]
  • [ 22200-50-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 25, p. 4918 - 4926
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 3236
  • 7
  • [ 134785-83-4 ]
  • [ 22200-50-6 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 113,115
  • 8
  • [ 153952-04-6 ]
  • [ 22200-50-6 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 113,115
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