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[ CAS No. 123843-65-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 123843-65-2
Chemical Structure| 123843-65-2
Chemical Structure| 123843-65-2
Structure of 123843-65-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 123843-65-2 ]

CAS No. :123843-65-2 MDL No. :MFCD02949623
Formula : C8H6F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LGHVYSAINQRZJQ-UHFFFAOYSA-N
M.W : 188.13 Pubchem ID :2778228
Synonyms :

Calculated chemistry of [ 123843-65-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.81
TPSA : 46.53 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) : 1.43
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.09 mg/ml ; 0.0058 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.16 mg/ml ; 0.00617 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.654 mg/ml ; 0.00348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 123843-65-2 ]

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 [ 123843-65-2 ]

* 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 [ 123843-65-2 ]
  • Downstream synthetic route of [ 123843-65-2 ]

[ 123843-65-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 123843-65-2 ]
  • [ 93343-10-3 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 5, p. 992 - 995
  • 2
  • [ 123843-65-2 ]
  • [ 151414-47-0 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 1, p. 95 - 98
  • 3
  • [ 123843-65-2 ]
  • [ 84937-82-6 ]
Reference: [1] Patent: US6149990, 2000, A,
  • 4
  • [ 123843-65-2 ]
  • [ 123843-57-2 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 172, p. 165 - 190
  • 5
  • [ 124-38-9 ]
  • [ 93343-10-3 ]
  • [ 123843-65-2 ]
YieldReaction ConditionsOperation in experiment
5.00 g
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5 h; Inert atmosphere
Stage #2: With silica gel In tetrahydrofuran; hexane at -78 - 35℃; for 0.0833333 h;
Under a nitrogen atmosphere, a 1.6 M solution of n-butyllithium in hexane (31.2 mL) was added to a solution of 1,3-difluoro-5-methoxybenzene (5.54 g) in THF (120 mL) at −78° C., and the mixture was stirred at −78° C. for 30 min. Sublimated dry ice (8.46 g) was added to the reaction solution through a silica gel tube at −78° C., and the mixture was stirred at room temperature for 5 min. To the reaction solution was added 1N hydrochloric acid at 0° C., and the mixture was extracted with ethyl acetate/THF. The extract was washed with saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure and the obtained solid was washed with hexane and diisopropyl ether to give the title compound (5.00 g) as a white solid. (1338) 1H NMR (400 MHz, DMSO-d6) δ 3.83 (3H, s), 6.82 (2H, d, J=11.0 Hz), 13.43 (1H, brs).
Reference: [1] Heterocycles, 2006, vol. 67, # 2, p. 489 - 494
[2] Tetrahedron Letters, 2004, vol. 45, # 1, p. 95 - 98
[3] Patent: US2016/115128, 2016, A1, . Location in patent: Paragraph 1337; 1338
  • 6
  • [ 123843-66-3 ]
  • [ 123843-65-2 ]
Reference: [1] Patent: US5156763, 1992, A,
  • 7
  • [ 93343-10-3 ]
  • [ 123843-65-2 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 172, p. 165 - 190
[2] Patent: US6149990, 2000, A,
  • 8
  • [ 2713-34-0 ]
  • [ 123843-65-2 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 1, p. 95 - 98
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