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[ CAS No. 1131614-23-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1131614-23-7
Chemical Structure| 1131614-23-7
Chemical Structure| 1131614-23-7
Structure of 1131614-23-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1131614-23-7 ]

CAS No. :1131614-23-7 MDL No. :MFCD11112921
Formula : C9H7F2IO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PHGNCRCKEXWDPQ-UHFFFAOYSA-N
M.W : 328.05 Pubchem ID :44828996
Synonyms :

Calculated chemistry of [ 1131614-23-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.03
TPSA : 35.53 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0316 mg/ml ; 0.0000963 mol/l
Class : Moderately soluble
Log S (Ali) : -3.77
Solubility : 0.0552 mg/ml ; 0.000168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0589 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.07

Safety of [ 1131614-23-7 ]

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 [ 1131614-23-7 ]

* 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 [ 1131614-23-7 ]
  • Downstream synthetic route of [ 1131614-23-7 ]

[ 1131614-23-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1493-03-4 ]
  • [ 15126-06-4 ]
  • [ 1131614-23-7 ]
YieldReaction ConditionsOperation in experiment
81% With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 3 h; Inert atmosphere A cold solution of difluoroiodomethane (5.0 g, 28.0 mmol) in DMF (15 ml.) was added to a stirred suspension of potassium carbonate (5.2 g, 37.4 mmol) and methyl 4-hydroxy-3-iodobenzoate (5.4 g, 97percent, 18.7 mmol) in DMF (65 ml.) at 0 0C under an atmosphere of nitrogen. After the reaction was stirred at 0 0C for 30 min., the reaction mixture was stirred at room temperature for 2.5 hours. After the reaction was complete, solid material was removed by filtration and the filtrate was concentrated to yield a semi-solid residue. This residue was purified by flash chromatography on Siψ2 (gradient elution using EtOAc/hexane 15/85) to yield the title compound as a white solid (5.O g, 81 percent yield).
81% With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 3 h; Inert atmosphere A cold solution of difluoroiodomethane (5.0 g, 28.0 mmol) in DMF (15 mL) was added to a stirred suspension of potassium carbonate (5.2 g, 37.4 mmol) and methyl 4-hydroxy-3- iodobenzoate (5.4 g, 97percent, 18.7 mmol) in DMF (65 mL) at 0 0C under an atmosphere of nitrogen. After the reaction was stirred at 0 0C for 30 min., the reaction mixture was stirred at room temperature for 2.5 hours. After the reaction was completed, solids were removed by filtration and the filtrate was concentrated to a semi-solid residue. This residue was purified by flash chromatography on SiO2 (gradient elution using EtOAc/hexane 15/85) to yield the title compound as a white solid (5.0 g, 81 percent yield).
Reference: [1] Patent: WO2009/143404, 2009, A1, . Location in patent: Page/Page column 145
[2] Patent: WO2010/124047, 2010, A1, . Location in patent: Page/Page column 58-59
  • 2
  • [ 15126-06-4 ]
  • [ 1895-39-2 ]
  • [ 1131614-23-7 ]
Reference: [1] Organic Process Research and Development, 2011, vol. 15, # 3, p. 721 - 725
[2] Organic Process Research and Development, 2012, vol. 16, # 11, p. 1854 - 1860
  • 3
  • [ 15126-06-4 ]
  • [ 1895-39-2 ]
  • [ 1131614-23-7 ]
  • [ 1296014-72-6 ]
Reference: [1] Organic Process Research and Development, 2011, vol. 15, # 3, p. 721 - 725
  • 4
  • [ 15126-06-4 ]
  • [ 1895-39-2 ]
  • [ 1131614-23-7 ]
  • [ 1296014-72-6 ]
Reference: [1] Organic Process Research and Development, 2011, vol. 15, # 3, p. 721 - 725
  • 5
  • [ 67-56-1 ]
  • [ 75-45-6 ]
  • [ 37470-46-5 ]
  • [ 1131614-23-7 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 23, p. 3598 - 3602
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