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[ CAS No. 774-65-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 774-65-2
Chemical Structure| 774-65-2
Structure of 774-65-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 774-65-2 ]

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Product Details of [ 774-65-2 ]

CAS No. :774-65-2 MDL No. :MFCD00048244
Formula : C11H14O2 Boiling Point : No data available
Linear Structure Formula :(C6H5)C(O)O(C(CH3)3) InChI Key :LYDRKKWPKKEMNZ-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :69886
Synonyms :

Calculated chemistry of [ 774-65-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.18
TPSA : 26.3 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.265 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.192 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0906 mg/ml ; 0.000508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 774-65-2 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501 UN#:
Hazard Statements:H227-H315 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 774-65-2 ]

* 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 [ 774-65-2 ]

[ 774-65-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 120363-13-5 ]
  • [ 774-65-2 ]
  • [ 58656-98-7 ]
  • 2
  • [ 326-62-5 ]
  • [ 774-65-2 ]
  • N-(tert-butyl)-2-(2-fluorophenyl) acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With zinc perchlorate; In neat (no solvent); at 50℃; for 5h; General procedure: A mixture of nitrile (5 mmol), tert-butyl benzoate (5.5 mmol) and Zn(ClO4)2·6H2O (2 mol%) was placed in around bottom flask. Then, the reaction mixture was heated at 50 C for the given time. After completion of the reaction monitored by thin layer chromatography (TLC), the reaction mixture was quenched with 5-ml water. Then the reaction system was added 10 ml aqueous NaOH solution (1 mol/L) and continued to be stirred 5 min and extracted with ethyl acetate (3 × 10 ml). The organic layers were collected, combined, washed with water (3 × 10 ml), driedover anhydrous Na2SO4, and concentrated under vacuum.
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