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[ CAS No. 26750-81-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26750-81-2
Chemical Structure| 26750-81-2
Structure of 26750-81-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26750-81-2 ]

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Product Details of [ 26750-81-2 ]

CAS No. :26750-81-2 MDL No. :MFCD00865165
Formula : C13H17NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UMJHTFHIQDEGKB-UHFFFAOYSA-N
M.W : 251.28 Pubchem ID :71916
Synonyms :
Chemical Name :5-Allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxybenzamide

Calculated chemistry of [ 26750-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 68.03
TPSA : 78.79 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.3 mg/ml ; 0.00519 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.239 mg/ml ; 0.000951 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.229 mg/ml ; 0.00091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.13

Safety of [ 26750-81-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 26750-81-2 ]

* 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 [ 26750-81-2 ]

[ 26750-81-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 85614-43-3 ]
  • [ 141-43-5 ]
  • [ 26750-81-2 ]
YieldReaction ConditionsOperation in experiment
8.8 g In toluene; for 12h;Reflux; Inert atmosphere; Under a nitrogen atmosphere, 11.2 g of <strong>[85614-43-3]methyl 2-hydroxy-3-methoxy-5-allylbenzoate</strong> (5) and 80 ml of toluene were added to the reaction flask.After stirring uniformly, 12 ml of ethanolamine was added dropwise, and the mixture was heated under reflux for 12 hours.After completion of the reaction, the temperature was lowered, and the toluene phase was washed with 25 ml of 5% diluted hydrochloric acid, dried over anhydrous sodium sulfate and evaporated to dryness.The crude product was purified by recrystallization from 5 times benzene.The white powder alibendol 8.8 g was obtained in a purity of 98.6%.
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