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[ CAS No. 263400-88-0 ] {[proInfo.proName]}

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Chemical Structure| 263400-88-0
Chemical Structure| 263400-88-0
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Product Details of [ 263400-88-0 ]

CAS No. :263400-88-0 MDL No. :MFCD22124592
Formula : C11H16O5S2 Boiling Point : -
Linear Structure Formula :- InChI Key :AXUFUWARAAYMCG-UHFFFAOYSA-N
M.W : 292.37 Pubchem ID :22732325
Synonyms :

Calculated chemistry of [ 263400-88-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.97
TPSA : 94.27 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.66 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.514 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0313 mg/ml ; 0.000107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.99

Safety of [ 263400-88-0 ]

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 [ 263400-88-0 ]

* 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 [ 263400-88-0 ]

[ 263400-88-0 ] Synthesis Path-Downstream   1~4

  • 1
  • 3'-(hydroxymethyl)-2,3,5,6-tetramethylbiphenyl-4-ol [ No CAS ]
  • [ 263400-88-0 ]
  • {2',3',5',6'-tetramethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 12h; Reference Example 17; {2' , 3' ,5' , 6'-tetramethyl-4' - [3- (methylsulfonyl)propoxy]biphenyl-3-yl}methanol; To a solution of 3'- (hydroxymethyl) -2, 3, 5, 6- tetramethylbiphenyl-4-ol (0.616 g, 2.40 mmol) and 3- (methylsulfonyl) propyl 4-methylbenzenesulfonate (1.05 g, 3.60 mmol) in N,N-dimethylformamide (5 mL) was added potassium carbonate (0.597 g, 4.32 mmol), and the mixture was stirred at 9O0C for 12 hr under nitrogen atmosphere. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed successively with 1 M aqueous sodium hydroxide solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate :hexane = 40:60 - 80:20), and the obtained crystals were recrystallized from heptane-ethyl acetate to give the title compound (0.577 g, yield 85%) as colorless crystals, melting point 132-134C.
  • 2
  • [ 263400-88-0 ]
  • [ 805250-31-1 ]
  • [ 1000413-84-2 ]
YieldReaction ConditionsOperation in experiment
88% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h; Weigh YZ-2 (2·26g, 10mmol), YZ-1 (3·51g, 12mmol), potassium carbonate (1·8g, 13mmol), was dissolvedIn 20ml N,Nu-dimethylformamide, and the reaction was stirred at 90C in an oil bath for 24 hours, until the reaction was complete feed YZ-2. 150mL was added in the reaction system was diluted with ethyl acetate, washed successively with water, saturated brine, dried over anhydrous sodium sulfate,Filtered, and concentrated to give the crude product was purified by flash column chromatography (30% ethyl acetate / petroleum ether) to give the product YZ-3 (3.05g), yield 88%.
78% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h;Inert atmosphere; To a solution of product 20 (1.36g, 6.00mmol) and product 19 (2.1 lg, 7.20mmol) in N, N-dimethylformamide (12mL) was added potassium carbonate (1.08g, 7.80mmol), and the mixture was stirred at 90 C for 24 hr under nitrogen atmosphere .Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed successively with 1 M aqueous sodium hydroxide solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by column chromatography (ethyl acetate: hexane = 40:60-80:20), and the obtained crystals were recrystallized from heptane-ethyl acetate to give a colorless solid product 21 (1.61g, yield 78%).
77% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h; Reference Example 18; 2' , 6' -dimethyl-4f - [3- (methylsulfonyl)propoxy]biphenyl-3-carbaldehyde; <n="82"/>To a solution of 4'-hydroxy-2' , 6'-dimethylbiphenyl-3- carbaldehyde (2.26 g, 10.0 itimol) and 3- (methylsulfonyl) propyl 4-methylbenzenesulfonate (3.51 g, 12.0 rartiol) in N,N- dimethylformamide (20 mL) was added potassium carbonate (1.80 g, 13.0 mmol) , and the mixture was stirred at 900C for 24 hr under nitrogen atmosphere. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed successively with 1 M aqueous sodium hydroxide solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate :hexane = 40:60 - 80:20), and the obtained crystals were recrystallized from heptane-ethyl acetate to give the title compound (2.68 g, yield 77%) as colorless crystals.MS m/z 347 (M + H)+.
  • 3
  • [ 263400-88-0 ]
  • [ 1000413-91-1 ]
  • [ 1000413-92-2 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 24h; Reference Example 26; 3'-fluoro-2' , 6' -dimethyl-4' - [3- (methylsulfonyl) propoxy] biphenyl-3-carbaldehyde; To a solution of 3' -fluoro-4'-hydroxy-2' , 6' - dimethylbiphenyl-3-carbaldehyde (2.44 g, 10.0 mmol) and 3- (methylsulfonyl) propyl 4-methylbenzenesulfonate (3.51 g, 12.0 mmol) in N,N-dimethylformamide (20 mL) was added potassium carbonate (1.80 g, 13.0 mmol), and the mixture was stirred at 900C for 24 hr under nitrogen atmosphere. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed successively with 1 M aqueous sodium hydroxide solution and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced <n="87"/>pressure. The residue was purified by silica gel column chromatography (ethyl acetate rhexane = 40:60 - 80:20), and the obtained crystals were recrystallized from heptane-ethyl acetate to give the title compound (3.45 g, yield 95%) as colorless crystals . MS m/z 365 (M + H)+.
  • 4
  • [ 263400-88-0 ]
  • [ 1000413-96-6 ]
  • [ 1000413-97-7 ]
YieldReaction ConditionsOperation in experiment
60% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 21h; Reference Example 37; {3'- (hydroxymethyl) -6-methyl-4- [3- (methylsulfonyl) propoxy]biphenyl-2-yl }methyl acetate; To a solution of [4-hydroxy-3' - (hydroxymethyl) -6- methylbiphenyl-2-yl]methyl acetate (1.02 g, 3.56 mmol) and 3- (methylsulfonyl) propyl 4-methylbenzenesulfonate (1.25 g, 4.27 mmol) in N,N-dimethylformamide (10 mL) was added potassium carbonate (0.640 g, 4.32 mmol), and the mixture was stirred at 900C for 21 hr under nitrogen atmosphere. Water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate :hexane = 50:50 - 100:0) to give the title compound (0.87 g, yield 60%) as a colorless oil.1H NMR (CDCl3) delta: 1.81(1H, t, J=6.0Hz), 2.01(3H, s) , 2.03(3H, <n="93"/>. s) , 2.31-2 .43 (2H, m) , 2.97 (3H, s) , 3.24-3.32 (2H, m) , 4 .16 (2H, t, J=5.7Hz ) , 4 .72 ( 2H, d, J=6. 0Hz) , 4 .76 (2H, s) , 6.78 ( IH, d, J=2.5Hz) , 6. 83 ( IH, d, J=2 . 5Hz) , 7 . 05-7.10 ( 1H, m) , 7. 15 ( 1H, s ) , 7 . 32-7 .43 ( 2H, m) .
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