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[ CAS No. 4919-34-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4919-34-0
Chemical Structure| 4919-34-0
Chemical Structure| 4919-34-0
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Product Details of [ 4919-34-0 ]

CAS No. :4919-34-0 MDL No. :MFCD00016557
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDSHOEQSCJOGCK-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :291985
Synonyms :

Calculated chemistry of [ 4919-34-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.09
TPSA : 46.53 Ų

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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.671 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.254 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.149 mg/ml ; 0.000766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 4919-34-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4919-34-0 ]

* 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 [ 4919-34-0 ]

[ 4919-34-0 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 74-96-4 ]
  • [ 501-97-3 ]
  • [ 4919-34-0 ]
  • 3
  • [ 4919-34-0 ]
  • [ 143912-08-7 ]
YieldReaction ConditionsOperation in experiment
93% With palladium 10% on activated carbon; In tetrahydrofuran; methanol; at 20℃; for 5.0h; General procedure: Plus p-methoxycinnamic acid(11a, 14.7 mmol), tetrahydrofuran (50 mL),Methanol (20 mL),Catalytic amount of 10% Pd / C, hydrogen, The reaction was stirred at room temperature for 5 h. The reaction was terminated and the solid was filtered off. The solution was concentrated to dryness under reduced pressure to give a white solid, 95.2% yield,
  • 5
  • [ 2127-03-9 ]
  • [ 4919-34-0 ]
  • 3-(4-ethoxy-phenyl)-thiopropionic acid <i>S</i>-pyridin-2-yl ester [ No CAS ]
  • 7
  • [ 4919-34-0 ]
  • 6-cyclopentyl-6-[2-(4-ethoxy-phenyl)-ethyl]-dihydro-pyran-2,4-dione [ No CAS ]
  • 8
  • [ 4919-34-0 ]
  • 5-cyclopentyl-7-(4-ethoxy-phenyl)-5-hydroxy-3-oxo-heptanoic acid methyl ester [ No CAS ]
  • 9
  • [ 4919-34-0 ]
  • [ 62885-82-9 ]
  • 10
  • [ 4919-34-0 ]
  • [ 21581-35-1 ]
  • 11
  • [ 4919-34-0 ]
  • (4-ethoxy-phenethyl)-urea [ No CAS ]
  • 12
  • [ 4919-34-0 ]
  • <i>N</i>-(4-ethoxy-phenethyl)-<i>N</i>-methyl-urea [ No CAS ]
  • 13
  • [ 4919-34-0 ]
  • (4-ethoxy-phenethyl)-benzyl-amine [ No CAS ]
  • 14
  • [ 4919-34-0 ]
  • (4-ethoxy-benzyliden)-(4-ethoxy-phenethyl)-amine [ No CAS ]
  • 15
  • [ 4919-34-0 ]
  • (3-ethoxy-benzyl)-(4-ethoxy-phenethyl)-amine [ No CAS ]
  • 16
  • [ 4919-34-0 ]
  • (2-ethoxy-benzyl)-(4-ethoxy-phenethyl)-amine [ No CAS ]
  • 17
  • [ 4919-34-0 ]
  • (4-ethoxy-benzyl)-(4-ethoxy-phenethyl)-amine [ No CAS ]
  • 18
  • [ 4919-34-0 ]
  • (4-ethoxy-phenethyl)-(3,4-diethoxy-benzyl)-amine [ No CAS ]
  • 19
  • [ 4919-34-0 ]
  • (4-ethoxy-phenethyl)-(3,4-diethoxy-benzyliden)-amine [ No CAS ]
  • 20
  • [ 2373-79-7 ]
  • [ 4919-34-0 ]
YieldReaction ConditionsOperation in experiment
palladium; In tetrahydrofuran; 4-Ethoxycinnamic acid (2) is hydrogenated at 40 p.s.i. with catalytic 5% palladium on carbon in tetrahydrofuran solvent to obtain 3-(4-ethoxyphenyl)propionic acid (3). A sample is recrystallized from ethyl acetate/hexane to obtain an analytically pure sample (m.p. 101-103 C.). 1H NMR (300 MHz, CDCl3) delta1.40 (t, J=7.0 Hz, 3 H), 2.65 (t, J=7.7 Hz, 2 H 2.90 (t, J=7.7Hz, 2 H), 4.01 (q, J=7.0Hz, 2 H), 6.83 (d, J=8.6Hz, 2 H), 7.12 (d, J=8.6 Hz,2H).
  • 21
  • [ 4919-34-0 ]
  • [ 142888-69-5 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride;aluminium trichloride; In dichloromethane; tert-butyl methyl ether; water; Step 3 Preparation of 6-ethoxy-1-indanone To carboxylic acid 3 is added thionyl chloride (2 eq.) and catalytic dimethylformamide. The solution is stirred until analysis indicated that all of the carboxylic acid had been converted to the acid chloride. Remove volatile reagents under vacuum. The acid chloride is dissolved in dichloromethane and added to a slurry of aluminum chloride (1.1 eq.) in dichloromethane over 15-60 minutes. The resulting mixture is heated to reflux for 30 minutes (until analysis indicated that all of the starting material had been consumed) and then cooled to 0-15 C. Water is added slowly to quench the reaction and then the mixture is extracted. The organic layer is washed with saturated aqueous sodium bicarbonate and the organic solution is stripped of dichloromethane solvent under vacuum to afford a residue that is redissolved in methyl t-butyl ether and then dried with magnesium sulfate. The solution is filtered and the solvent removed under vacuum to afford solid 4. The solid could be recrystallized from octane to afford an analytical sample (m.p. 57-58 C.). 1H NMR (300 MHz, CDCl3) delta1.41 (t, J=7.0 Hz, 3 H), 2.66-2.71 (m, 2 H), 3.04 (t, J=5.7Hz, 2H), 4.04 (q, J=7.0Hz, 2 H), 7.13-7.18 (m, 2 H), 7.32-7.35 (m, 1 H).
  • 22
  • [ 2373-79-7 ]
  • [ 4919-34-0 ]
  • [ 72457-43-3 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; palladium; EXAMPLE 65 N,N,N-Trimethyl-4-(4-ethoxyphenyl)butylammonium bromide A solution of 210 g. of 4-ethoxy cinnamic acid in 1775 ml. of tetrahydrofuran was hydrogenated at 25 C. in the presence of 15 g. of five percent palladium on carbon to provide 100 g. of 3-(4-ethoxyphenyl)propionic acid. M.P. 93-95 C. The acid so formed was reduced by reaction with 30.6 g. of lithium aluminum hydride to provide 101 g. of 3-(4-ethoxyphenyl)propanol.
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