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[ CAS No. 342-25-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 342-25-6
Chemical Structure| 342-25-6
Chemical Structure| 342-25-6
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Product Details of [ 342-25-6 ]

CAS No. :342-25-6 MDL No. :MFCD00000319
Formula : C13H8F2O Boiling Point : -
Linear Structure Formula :- InChI Key :LKFIWRPOVFNPKR-UHFFFAOYSA-N
M.W : 218.20 Pubchem ID :67651
Synonyms :

Calculated chemistry of [ 342-25-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.23
TPSA : 17.07 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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 3.8
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.032 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0598 mg/ml ; 0.000274 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.000813 mg/ml ; 0.00000372 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.72

Safety of [ 342-25-6 ]

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

Application In Synthesis of [ 342-25-6 ]

* 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 [ 342-25-6 ]
  • Downstream synthetic route of [ 342-25-6 ]

[ 342-25-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 352-13-6 ]
  • [ 393-52-2 ]
  • [ 342-25-6 ]
YieldReaction ConditionsOperation in experiment
72% at 25℃; for 1 h; General procedure: 2-Fluorobenzoyl chloride (6 mmol, 1.0 eq) in 2-methyltetrahydrofuran (15 mL) and Compound 2 (9 mmol,1.5 eq) of 2-methyltetrahydrofuran solution (15 mL) passed through material channels A and B, respectively, via metering pumps P1, P2.Mixing into a mixing module M having a preset temperature of 25 ° C at a flow rate of 1 mL/min,After staying in the reaction module L for 1 h,The reaction solution flows out from the outlet D.The reaction liquid flowing out from the outlet D was collected in a 1 mol/L hydrochloric acid solution.Quenched by stirring,Saturated saline solution,Dry over anhydrous sodium sulfate,Post-treatment by concentration, column chromatography, etc.Compound 5 was obtained.
Reference: [1] Patent: CN108409516, 2018, A, . Location in patent: Paragraph 0049-0052
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 662
  • 2
  • [ 1765-93-1 ]
  • [ 446-52-6 ]
  • [ 342-25-6 ]
YieldReaction ConditionsOperation in experiment
98% With potassium phosphate; palladium diacetate In water; methyl cyclohexane for 8 h; Reflux Method of the present embodiment provides a 2,4 ′-difluorobenzophenone and preparation method thereof, as follows: in a 1000 ml round bottom flask The bottle was added sequentially o-fluoro benzaldehyde 124 g of 4-fluorophenylboronic acid and 140 g of potassium phosphate, 106 grams, 1.12 g of palladium acetate, then adding 500 ml of methyl cyclohexane and 100 ml of water and heated to reflux for 8 hours., sequentially passes through filtering, layering, washing with water, removing the solvent to obtain the product., 2,4 '-difluorobenzophenone 214 g, 98percent yield.
Reference: [1] Patent: CN104230691, 2016, B, . Location in patent: Paragraph 0028-0029
  • 3
  • [ 462-06-6 ]
  • [ 393-52-2 ]
  • [ 342-25-6 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 4, p. 446 - 447
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 662
[3] Russian Chemical Bulletin, 2001, vol. 50, # 7, p. 1208 - 1213
  • 4
  • [ 462-06-6 ]
  • [ 403-43-0 ]
  • [ 345-71-1 ]
  • [ 342-25-6 ]
  • [ 345-92-6 ]
Reference: [1] Chemical Communications, 2004, # 12, p. 1368 - 1369
  • 5
  • [ 56-23-5 ]
  • [ 462-06-6 ]
  • [ 342-25-6 ]
  • [ 345-92-6 ]
Reference: [1] Russian Chemical Bulletin, 2001, vol. 50, # 7, p. 1208 - 1213
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