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[ CAS No. 182163-96-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 182163-96-8
Chemical Structure| 182163-96-8
Structure of 182163-96-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 182163-96-8 ]

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Product Citations

Product Details of [ 182163-96-8 ]

CAS No. :182163-96-8 MDL No. :MFCD01075676
Formula : C9H13BO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RULQUTYJXDLRFL-UHFFFAOYSA-N
M.W : 212.01 Pubchem ID :2734390
Synonyms :

Calculated chemistry of [ 182163-96-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.74
TPSA : 68.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.72 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.77 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.44 mg/ml ; 0.0209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 182163-96-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 182163-96-8 ]

* 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 [ 182163-96-8 ]

[ 182163-96-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 29976-20-3 ]
  • [ 182163-96-8 ]
  • C25H29NO6 [ No CAS ]
  • 2
  • [ 36138-76-8 ]
  • [ 182163-96-8 ]
  • [ 1251548-89-6 ]
  • 3
  • [ 50670-58-1 ]
  • [ 182163-96-8 ]
  • [ 1370619-00-3 ]
YieldReaction ConditionsOperation in experiment
76% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In methanol; water; toluene;Inert atmosphere; Reflux; General procedure: To a solution of bromobiphenylaldehyde (6, 260 mg, 1 mmol) and various phenyl boronic acids (7a-j, 1 mmol) in 2 M aqueous sodium carbonate (2 mL) and toluene/ethanol (9:3 mL) is added a catalytic amount (0.4% mol) of tetrakis-triphenylphosphine palladium, and the mixture was reflux under argon atmosphere for 2-3 h. After completion of reaction, the suspension is cooled and extracted with ethyl acetate (3 × 30 mL) and the organic phase was washed with water and brine, dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure to get the crude product. This residue was further purified by column chromatography using ethyl acetate and hexane to afford the pure terphenylaldehydes (8).
  • 4
  • [ 578007-66-6 ]
  • [ 182163-96-8 ]
  • C15H16BrNO4 [ No CAS ]
  • 5
  • [ 474706-74-6 ]
  • [ 182163-96-8 ]
  • 6-bromo-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.0 g With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 90℃; for 12h; [13011 6-Bromo-3 -(3,4,5 -trimethoxyphenyl)imidazo [1 ,2-a]pyridine can be prepared asshown in Scheme 44: A reaction flask was charged with <strong>[474706-74-6]6-bromo-3-iodoimidazo[1,2-a]pyridine</strong> (2.0 g, 6.2 mmol), (3,4,5-trimethoxyphenyl)boronic acid (1.44 g, 6.8 mmol), 2M. aq. Na2CO3 (8 mL, 16 mmol), 1 ,4-dioxane (50 mL) and a stir bar. The contents were degassed by vacuum and back filled with argon in three times while stirring. Subsequently, catalyst Pd(PPh3)4 (0.35 g, 0.30 mmol) was added to the reaction contents, repeated degassing cycles and heated at 90 C for 12h. Reaction mixture was cooled and filtered the biphasic reaction mixture through Celite and concentrated the filtrate. The crude solid residue was partitioned between CH2C12(150 mL)/water (50 mL). The organic layer was separated, dried over Mg504, filtered and concentrated. The crude concentrate (2.2 g) was subjected to purification by flash column chromatography (Combiflash companion system with RediSep silica gel column 40 g, 30-60% EtOAC/hexanes as an eluting solvent) to obtain 6-bromo-3 -(3,4,5 -trimethoxyphenyl)imidazo [1 ,2-a]pyridine as a white solid(1.0 g).
  • 6
  • [ 166402-16-0 ]
  • [ 182163-96-8 ]
  • 3-(3,4,5-trimethoxyphenyl)quinoxalin-6-amine [ No CAS ]
  • 7
  • [ 31161-46-3 ]
  • [ 182163-96-8 ]
  • C20H18O4S [ No CAS ]
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