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[ CAS No. 394-32-1 ] {[proInfo.proName]}

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Chemical Structure| 394-32-1
Chemical Structure| 394-32-1
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Product Details of [ 394-32-1 ]

CAS No. :394-32-1 MDL No. :MFCD00011668
Formula : C8H7FO2 Boiling Point : -
Linear Structure Formula :HOC6H3FC(O)CH3 InChI Key :KOFFXZYMDLWRHX-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :95992
Synonyms :

Calculated chemistry of [ 394-32-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.62
TPSA : 37.3 ?2

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 0.883 mg/ml ; 0.00573 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.06 mg/ml ; 0.0069 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.583 mg/ml ; 0.00378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 394-32-1 ]

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 [ 394-32-1 ]

* 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 [ 394-32-1 ]
  • Downstream synthetic route of [ 394-32-1 ]

[ 394-32-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 394-32-1 ]
  • [ 77-78-1 ]
  • [ 445-82-9 ]
YieldReaction ConditionsOperation in experiment
98% With potassium carbonate In acetone at 20℃; for 18 h; Reflux [00217] Step 2. The 4.1 : 1 mixture of compound 10 (10.4 g, 61.8 mmol) and compound 11 (2.54 g, 16.5 mmol) was dissolved in acetone (50 mL) and potassium carbonate (2.50 g, 18.1 mmol) and dimethyl sulfate (0.25 mL, 2.6 mmol) were added. The reaction was refluxed for 18 hours, cooled to room temperature, and water (20 mL) added. This mixture was stirred at room temperature for 3 hours and partitioned between dichloromethane and brine (50 mL each). The layers were separated and the aqueous layer was extracted with dichloromethane (3 x 50 mL). The organics were combined, dried with anhydrous sodium sulfate, and concentrated. This provided 13.0 g (98percent yield, 97 areapercent) of compound 10 as a yellow oil. NMR (400 MHz, CDCh) δ ppm 2.64 (s, 3 H) 3.92 (s, 3 H) 6.94 (dd, J=9.09, 4.04 Hz, 1H) 7.18 (ddd, J=9.09, 7.33, 3.28 Hz, 1H) 7.48 (dd, J=8.97, 3.16 Hz, 1H); HPLC Retention Time: 3.39 min; MS (ESI+) for C9H9FO2 m/z 169.1 (M+H)+.
Reference： [1] Patent: WO2018/161008, 2018, A1, . Location in patent: Paragraph 00217
[2] Journal of Organic Chemistry, 1960, vol. 25, p. 1016 - 1020
[3] Patent: US4251546, 1981, A,
  • 2
  • [ 394-32-1 ]
  • [ 74-88-4 ]
  • [ 445-82-9 ]
YieldReaction ConditionsOperation in experiment
93% With potassium carbonate In N,N-dimethyl-formamide at 20℃; General procedure: A mixture of 5-Bromo-2-hydroxyacetophenone 2a (10g, 46.5mmol, 1 eq), potassium carbonate (9.62g, 69.75mmol, 1.5 eq) and iodomethane (5.8mL, 93mmol, 2 eq) in DMF (120mL) were stirred overnight in a sealed round bottom flask at room temperature. DMF was removed under reduced pression and the residue was partitioned between water and EtOAc. The combined EtOAc extracts were washed with brine, 0.5M NaOH and then three times with water. The organic layer was dried over MgSO4 and the solvent evaporated. The product was obtained as an off-white solid (9.5g, 89percent).
Reference： [1] European Journal of Medicinal Chemistry, 2018, vol. 144, p. 774 - 796
[2] Journal of the American Chemical Society, 2004, vol. 126, # 11, p. 3488 - 3495
  • 3
  • [ 459-60-9 ]
  • [ 75-36-5 ]
  • [ 445-82-9 ]
  • [ 394-32-1 ]
Reference： [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1617,1621[2] Bulletin de la Societe Chimique de France, 1956, p. 629,632
[3] Patent: WO2018/161008, 2018, A1, . Location in patent: Paragraph 00211-00216
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