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[ CAS No. 61-70-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61-70-1
Chemical Structure| 61-70-1
Structure of 61-70-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61-70-1 ]

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Product Details of [ 61-70-1 ]

CAS No. :61-70-1 MDL No. :MFCD00030253
Formula : C9H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :RSQUAQMIGSMNNE-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :6096
Synonyms :

Calculated chemistry of [ 61-70-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.64
TPSA : 20.31 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.59 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 16.0 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.425 mg/ml ; 0.00289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 61-70-1 ]

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

Application In Synthesis of [ 61-70-1 ]

* 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 [ 61-70-1 ]

[ 61-70-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 35613-44-6 ]
  • [ 61-70-1 ]
  • 2
  • [ 61-70-1 ]
  • [ 1646-53-3 ]
  • C19H21NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With copper(l) iodide; C35H50I2N3PPd; sodium t-butanolate; In toluene; at 120℃; for 20h;Inert atmosphere; Schlenk technique; Sealed tube; General procedure: An oven-dried sealed tube equipped with a stir bar was charged with 1-methyl-2-oxindole (0.050 g, 0.340 mmol) and the corre- sponding bromobenzene (0.059 g, 0.376 mmol) under an argon atmosphere, followed by addition of the Pd catalyst (5 mol%)), CuI (0.003 g, 0.016 mmol), the corresponding base (0.078 g, 0.812 mmol) and 10.0 mL dry toluene via a syringe. The reaction ves- sel was sealed and the reaction mixture was stirred at 120 C for 20 h then allowed to cool to room temperature. The reaction was quenched with H 2 O (15 mL) and extracted with ethyl acetate. The organic part was dried over MgSO 4 and the solvent was removed. The crude mixture was loaded onto a silica gel column and eluted with hexane:ethyal acetate (100:10, v:v).
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