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[ CAS No. 75853-18-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 75853-18-8
Chemical Structure| 75853-18-8
Chemical Structure| 75853-18-8
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Product Details of [ 75853-18-8 ]

CAS No. :75853-18-8 MDL No. :MFCD00010312
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :JSFGDUIJQWWBGY-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :447153
Synonyms :

Calculated chemistry of [ 75853-18-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.49
TPSA : 20.23 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.84 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.87 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.249 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 75853-18-8 ]

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 [ 75853-18-8 ]

* 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 [ 75853-18-8 ]
  • Downstream synthetic route of [ 75853-18-8 ]

[ 75853-18-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2646-91-5 ]
  • [ 75853-18-8 ]
YieldReaction ConditionsOperation in experiment
20 g at 0 - 50℃; for 1 h; Step 1 (MW-Si):Sodium borohydride (5.3 g, 140.84 mmol) was slowly added in 3 equal portions (over 25 mm)to a solution of 2,3-difluorobenzaldehyde (20 g, 140.84 mmol) in methanol (200 mL) at 0°C.Due to the exothermic reaction the temperature raised up to ‘50°C. The reaction mixturewas stirred for 1 h and the solvent was evaporated under reduced pressure. Ethyl acetateand thereafter saturated ammonium chloride solution was added. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layer was washed successively with water, brine; dried over anhydrous sodium sulfate and concentrated in vacuum to afford 20 g of MW-Si as a colorless liquid, further used withoutany purification.
Reference: [1] Patent: WO2014/140279, 2014, A1, . Location in patent: Page/Page column 88; 169
[2] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 1345 - 1360
  • 2
  • [ 4519-39-5 ]
  • [ 75853-18-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 5, p. 1005 - 1009
  • 3
  • [ 75853-18-8 ]
  • [ 113211-94-2 ]
YieldReaction ConditionsOperation in experiment
20 g With phosphorus tribromide In diethyl ether at -10℃; for 1.25 h; Step 2 (MW-S2):Phosphorous tribromide (6.7 ml, 69.44 mmol) was added drop wise over 15 mm to a solution of MW-Si (20 g, 138.88 mmol) in diethylether (250 mL) at -10°C. The reaction mixture wasstirred for 1 h. The reaction was quenched with saturated sodium hydrogen carbonate solution. The organic layer was separated and the aqueous layer was extracted with diethylether. The combined organic layer was washed successively with water, brine; dried over anhydrous sodium sulfate and concentrated in vacuum to afford 20 g of MW-52 as a light brown liquid, further used without any purification.
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 5, p. 1005 - 1009
[2] Patent: WO2014/140279, 2014, A1, . Location in patent: Page/Page column 88; 170
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