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[ CAS No. 20776-54-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20776-54-9
Chemical Structure| 20776-54-9
Chemical Structure| 20776-54-9
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Product Details of [ 20776-54-9 ]

CAS No. :20776-54-9 MDL No. :MFCD09800365
Formula : C7H6INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KWIIUIVETQQQHX-UHFFFAOYSA-N
M.W : 263.03 Pubchem ID :22724780
Synonyms :

Calculated chemistry of [ 20776-54-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.52
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 1.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.206 mg/ml ; 0.000783 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.252 mg/ml ; 0.000958 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 1.14 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.63

Safety of [ 20776-54-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20776-54-9 ]

* 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 [ 20776-54-9 ]
  • Downstream synthetic route of [ 20776-54-9 ]

[ 20776-54-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 116529-62-5 ]
  • [ 20776-54-9 ]
YieldReaction ConditionsOperation in experiment
100% With tin(ll) chloride In ethyl acetate at 20℃; for 16 h; B. 2-Amino-4-iodo-benzoic acid. ; 4-lodo-2-nitro-benzoic acid (20 g, 68 mmol, 1.0 equiv.) was dissolved in 200 mL of EtOAc and then SnCl2.2H2O (46 g, 204 mmol, 3.0 equiv.) was added in three portions. The reaction mixture was stirred at rt for 16 h. Satd. aq. NaHCO3 was carefully added to adjust the mixture to pH=9. The precipitated solid was removed by filtration through diatomaceous earth, washing with water. The aqueous layer in the filtrate was separated and acidified with conc. HCl to pH=2. The precipitated solid was collected by filtration and dried to afford the title compound as white solid (19 g, 68 mmol, 100percent). 1H NMR (400 MHz, CD3OD): 1H NMR (500 MHz, CDCl3): 7.56 (d, J=8.5, 1H), 7.08 (s, 1H), 6.99 (d, J=8.5, 1H), 5.71 (br s, 2H).
Reference: [1] Patent: US2006/69286, 2006, A1, . Location in patent: Page/Page column 26
[2] American Chemical Journal, 1910, vol. 44, p. 448
  • 2
  • [ 20776-50-5 ]
  • [ 20776-54-9 ]
Reference: [1] Patent: WO2008/154642, 2008, A2, . Location in patent: Page/Page column 182
  • 3
  • [ 20780-77-2 ]
  • [ 20776-54-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 16, p. 7671 - 7690
[2] Proceedings of the Royal Society of London, Series B: Biological Sciences, 1958, vol. 148, p. 481,488
  • 4
  • [ 118-92-3 ]
  • [ 20776-54-9 ]
Reference: [1] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1983, vol. 22, # 9, p. 770 - 773
  • 5
  • [ 116529-62-5 ]
  • [ 7664-41-7 ]
  • [ 20776-54-9 ]
Reference: [1] American Chemical Journal, 1910, vol. 44, p. 448
  • 6
  • [ 186581-53-3 ]
  • [ 20776-54-9 ]
  • [ 144550-76-5 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 20, p. 7033 - 7036
  • 7
  • [ 67-56-1 ]
  • [ 20776-54-9 ]
  • [ 144550-76-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 16, p. 7671 - 7690
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