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[ CAS No. 473596-87-1 ] {[proInfo.proName]}

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Chemical Structure| 473596-87-1
Chemical Structure| 473596-87-1
Structure of 473596-87-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 473596-87-1 ]

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Product Details of [ 473596-87-1 ]

CAS No. :473596-87-1 MDL No. :MFCD08669595
Formula : C15H21BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RDBWYSWPXDSHOE-UHFFFAOYSA-N
M.W : 276.14 Pubchem ID :11087024
Synonyms :

Calculated chemistry of [ 473596-87-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.16
TPSA : 44.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0782 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0503 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.46
Solubility : 0.0096 mg/ml ; 0.0000348 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.12

Safety of [ 473596-87-1 ]

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 [ 473596-87-1 ]

* 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.

  • Downstream synthetic route of [ 473596-87-1 ]

[ 473596-87-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 452-92-6 ]
  • [ 473596-87-1 ]
  • [ 943917-35-9 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In ethanol; at 80℃; for 3h;Product distribution / selectivity; <strong>[452-92-6]5-bromo-2,4-difluoroaniline</strong> (500 mg, 2.40 mmol), methyl 3-methyl-4-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)benzoate (BSfTERMEDIATE 16, 797 mg, 2.88 mmol), sodium carbonate (2.40 mL, aq., 2M, 2.88 mrnol), l,l'-bis(diphenylphosphino) ferrocene-palladium dichloride dichloromethane adduct (196 mg, 0.24 mmol) and ethanol (15 ml) were heated in an 80 0C oil bath for 3 hours then allowed to cool to ambient overnight. Volatiles were removed under reduced pressure. The pot residue was worked up w/DCM /brine/Na2Sthetayfltratio:n/concentration to afford a dark oil. The resulting oil was purified by flash chromatography (SiO2, Biotage 40+M cartridge). The column was eluted by a 0% to 40% EtOAc/hexa?es gradient mixture. Related fractions were pooled and concentrated in vacuo to afford the title compound. LCMS (ESI) calc. = 277.09; found = 278.03 (M+l)+.; Step A methyl 5'-amino-2',4'-difluoro-2-methylbiphenyl-4-carboxyIate<strong>[452-92-6]5-bromo-2,4-difluoroaniline</strong> (500 mg, 2.40 mmol), methyl 3-methyl-4-(4,4,5,5-tetrarnethyl-l,3,2- dioxaborolan-2-yl)benzoate (INTERMEDIATE 16, 797 mg, 2.88 mmol), sodium carbonate (2.40 mL, aq., 2M, 2.88 mmol), l,r-bis(diphenylphosphino) ferrocene-palladium dichloride dichloromethane adduct (196 mg, 0.24 mmol) and ethanol (15 ml) were heated in an 80 0C oil bath for 3 hours then <n="146"/>allowed to cool to ambient overnight. Volatiles were removed under reduced pressure. The pot residue was worked up w/DCM /brine/Na2SCVfltration/concentration to afford a dark oil. The resulting oil was purified by flash chromatography (SiO2, Biotage 40+M cartridge). The column was eluted by a 0% to 40% EtOAc/hexanes gradient mixture. Related fractions were pooled and concentrated in vacuo to afford the title compound. LCMS (ESI) calc. = 277.09; found = 278.03 (M+l)+.
  • 2
  • [ 473596-87-1 ]
  • [ 425379-16-4 ]
  • [ 1431307-92-4 ]
YieldReaction ConditionsOperation in experiment
70 mg With potassium fluoride; tetrakis(triphenylphosphine) palladium(0); tri tert-butylphosphoniumtetrafluoroborate; In tetrahydrofuran; water; at 20℃; for 14h;Inert atmosphere; Preparation Example 5 Under an argon gas atmosphere, tris(dibenzylideneacetone)dipalladium (14 mg) and tri-tert-butylphosphonium tetrafuloroborate (11 mg) were added to a mixture of <strong>[425379-16-4]2-bromo-3-fluorobenzonitrile</strong> (150 mg), 4-methoxycarbonyl-2-methylphenylboronic acid pinacol ester (259 mg), potassium fluoride (144 mg), THF (1.8 mL), and water (0.23 mL), followed by stirring for 14 hours at room temperature. The reaction liquid was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (hexane/ethyl acetate), thereby obtaining methyl 2'-cyano-6'-fluoro-2-methylbiphenyl-4-carboxylate (70 mg).
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