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[ CAS No. 537-42-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 537-42-8
Chemical Structure| 537-42-8
Structure of 537-42-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 537-42-8 ]

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Product Details of [ 537-42-8 ]

CAS No. :537-42-8 MDL No. :
Formula : C16H16O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VLEUZFDZJKSGMX-ONEGZZNKSA-N
M.W : 256.30 Pubchem ID :5281727
Synonyms :
Chemical Name :(E)-4-(3,5-Dimethoxystyryl)phenol

Calculated chemistry of [ 537-42-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.82
TPSA : 38.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.02
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0248 mg/ml ; 0.0000969 mol/l
Class : Moderately soluble
Log S (Ali) : -4.29
Solubility : 0.0133 mg/ml ; 0.0000517 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00524 mg/ml ; 0.0000205 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 537-42-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501 UN#:3077
Hazard Statements:H302+H312-H315-H318-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 537-42-8 ]

* 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 [ 537-42-8 ]

[ 537-42-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 537-42-8 ]
  • [ 42017-89-0 ]
  • [ 1094101-40-2 ]
YieldReaction ConditionsOperation in experiment
65% To a mixed solution of methylene chloride / N, N-dimethylacetamide 20/1 (63 ml) at room temperature was added SOCl 2 (2.76 g, 0.02 mol) 2-methylpropanoic acid (3.18 g, 0.01 mol) was added to the mixture, and the mixture was stirred at room temperature for 2 hours. " (E) -4- (3,5-dimethoxystyryl) phenol (5.12 g, 0.02 mol) was added and the reaction was warmed to 60-65 & lt; The mixture was stirred overnight on the road. The reaction mixture was cooled to 0 & lt; 0 & gt; C and slowly added 100 ml of purified water. Get The crude mixture was stirred at room temperature for 0.5 h. Extract with 100 ml of ethyl acetate and wash 3 times with 150 ml of brine Followed by distillation under reduced pressure. Purification by column chromatography (30% ethyl acetate in hexanes) gave 65% yield as a white Obtained a color solid.
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