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[ CAS No. 93343-10-3 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 93343-10-3
Chemical Structure| 93343-10-3
Structure of 93343-10-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93343-10-3 ]

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Product Citations

Product Details of [ 93343-10-3 ]

CAS No. :93343-10-3 MDL No. :MFCD00042560
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :OTGQPYSISUUHAF-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :2724518
Synonyms :

Calculated chemistry of [ 93343-10-3 ]      Expand+

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 : 0.0
Molar Refractivity : 32.85
TPSA : 9.23 ?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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.206 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.363 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.126 mg/ml ; 0.000871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 93343-10-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 93343-10-3 ]

* 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.

  • Downstream synthetic route of [ 93343-10-3 ]

[ 93343-10-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 93343-10-3 ]
  • [ 123843-65-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium; In tetrahydrofuran; hexane; 2) To THF (200 ml) was dissolved 3,5-difluoroanisol (134 g) and then 1.64 M of n-butyllithium/hexane (568 ml) was added and stirred for 1 hour. The mixture formed was added to a solution of dryice (9.4 g) dissolved in THF (100 ml), and was stirred at room temperature for 2 hours. After the reaction, the mixture was added with diluted hydrochloric acid (700 ml) and extracted with ethyl acetate (700 ml). The organic layer separated was washed with water, dried over anhydrous magnesium sulfate, and then the solvent was distilled off under reduced pressure to give 2,6-difluoro-4-methoxybenzoic acid (102 g).
  • 2
  • [ 124-38-9 ]
  • [ 93343-10-3 ]
  • [ 123843-65-2 ]
YieldReaction ConditionsOperation in experiment
77% To a solution of 1, 3-difluoro-5-methoxybenzene (40.0 g, 277.7 mmol) in THF (250 mL) was added n-BuLi (120 mL, 361.1 mmol) dropwise at -78 with N 2 protected. After addition, the resulting mixture was stirred for 1 h at -78 . Then dry ice (61 g, 1.39 mol) was added and the reaction mixture was allowed to room temperature and stirred for 10 min. Then the reaction mixture was added 1 N HCl at 0 and extracted with EA/THF (200 mL x3) . The combined organic layers were dried over anhydrous Na 2SO 4, filtered and concentrated to give crude product. The crude product was triturated in PE/EA=25: 1 and filtered to give product (40 g, 77%yield) as off-white solid. 1H NMR (400 MHz, DMSO-d 6) : delta 13.42 (brs, 1H) , 8.85 (s, 1H) , 8.80 (s, 1H) , 3.80 (s, 3H) .v
5.00 g 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) delta 3.83 (3H, s), 6.82 (2H, d, J=11.0 Hz), 13.43 (1H, brs).
  • 3
  • [ 887577-66-4 ]
  • [ 93343-10-3 ]
  • [ 351457-12-0 ]
  • 2,3',6-trifluoro-4,5'-dimethoxybiphenyl [ No CAS ]
  • (2,6-difluoro-4-methoxyphenyl)(1H-indazol-3-yl)methanone [ No CAS ]
  • tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)-1H-indazole-1-carboxylate [ No CAS ]
  • 5
  • [ 123843-65-2 ]
  • [ 93343-10-3 ]
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