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[ CAS No. 35418-07-6 ] {[proInfo.proName]}

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Chemical Structure| 35418-07-6
Chemical Structure| 35418-07-6
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Product Details of [ 35418-07-6 ]

CAS No. :35418-07-6 MDL No. :MFCD00546554
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LXHNQRGWWMORLQ-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :417374
Synonyms :

Calculated chemistry of [ 35418-07-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.52
TPSA : 52.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.55 mg/ml ; 0.00867 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.797 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.214 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 35418-07-6 ]

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

Application In Synthesis of [ 35418-07-6 ]

* 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 [ 35418-07-6 ]

[ 35418-07-6 ] Synthesis Path-Downstream   1~12

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YieldReaction ConditionsOperation in experiment
99% Under ice-cooling, thionyl chloride (15 mL, 206 mmol) was added dropwise to methanol (60 mL), and the mixture was stirred for 10 min. 3-(4-Aminophenyl)propanoic acid (10.1 g, 61.1 mmol) was added to the reaction mixture, and the mixture was stirred at room temperature for 18 hr. The solvent and excess thionyl chloride were evaporated under reduced pressure, and water and saturated aqueous sodium hydrogencarbonate were added. The mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The obtained solid was washed with hexane to give the title compound (10.9 g, yield 99%) as pale-brown prism crystals. MS m/z 180 (MH+).
98% Thionyl chloride (Aldrich, 4.08 g, 2.5 ml, 34.3 mmol) was added dropwise to anhydrous MeOH (10mL) in ice-water-salt bath. After 20 min, 3-(4-aminophenyl)propionic acid (Trans World Chemicals, 1.7 g, 10.3 mmol) was added and the reaction mixture was allowed to stir at rt overnight. The resulting reaction mixture was concentrated in vacuo and the residue was diluted with EtOAc, washed with sat. aqueous NaHCO3, water, and brine. The organic layer was dried over Na2SO4 and concentrated in vacuo to give methyl 3-(4-aminophenyl)propanoate (1.80 g, 98%).
78% With thionyl chloride; at 0 - 20℃; for 12h; [1114] Preparation Example 67: 3-(4-amino-phenyl)-propionic acid methyl ester[1115] SOCl2 (1.5 mL) was added slowly to MeOH (6 mL) at 0 ~ 5, and the mixture was stirredfor 10 minutes. 3-(4-Amino-phenyl)-propionic acid (1 g, 6.05 mmol) was addedthereto at the same temperature. After the temperature was elevated to roomtemperature, the mixture was stirred for 12 hours. After the termination of thereaction, the reactant was concentrated under reduced pressure, added withsaturated sodium bicarbonate aqueous solution, and extracted with EtOAc. Theorganic layer was added with NaCl aqueous solution, extracted again, and thenfiltered by using celite. The filtrate was concentrated under reduced pressure.The residue was added with n-Hex, and then concentrated under reduced pressureagain. n-Hex (20 mL) was added to the obtained solid, and the mixture wasstirred under reflux for 1 hour, and then stirred at room temperature for 2hours. The mixture was filtered to obtain the title compound (0.85 g, 78%).[1116] 1H NMR (500 MHz, CDCl3)delta 6.98(d, 2H), 6.61(d, 2H), 3.65(s, 3H), 2.83(t, 2H), 2.56(t, 2H)
74% With sulfuric acid; for 24h;Reflux; General procedure: After dissolving the carboxylic acid in the alcohol, three drops of H2SO4 95% were added to the solution and the mixture was refluxed for 24 h. The solvent was evaporated under reduced pressure and water was added to the crude mixture. The pH of the aqueous layer was adjusted to 7 adding drops of a saturated solution of NaHCO3 and brine was added in the mixture. The aqueous layer was extracted three times with ethyl acetate; the organic layer was dried over Na2SO4 and the solvent was evaporated under reduced pressure yielding the final compound. Further purification step was made when it was necessary.

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  • 2,8-bis(2-methoxycarbonylethyl)-6H,12H-5,11-methano-dibenzo<b,f><1,5>diazocine [ No CAS ]
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YieldReaction ConditionsOperation in experiment
95.7% The intermediate W-9 (1.00 g, 4.78 mmol) was dissolved in a mixed solution of MeOH (10 mL) and ethyl acetate (1 mL), After stirring for 10 min, palladium-carbon (10%, 0.2 g) was added and reacted under a hydrogen atmosphere at room temperature for 4 h. The catalyst was filtered out and the filtrate was concentrated under vacuum to give product W-10 (white solid, 0.82 g, 95.7%). Methyl 3-(4-aminophenyl)propanoate1(W-10), H NMR (400 MHz, DMSO-d6) delta 6.84 (d, J = 8.3 Hz, 2H), 6.47 (d, J = 8.4 Hz, 2H), 4.84 (s, 2H), 3.56 (s, 3H), 2.66 (t, J = 7.6 Hz, 2H), 2.51 (t, J = 5.5 Hz, 3H).
91% With 5%-palladium/activated carbon; hydrogen; In methanol; under 1810.07 Torr; for 0.5h; Methyl 3-(4-nitrophenyl)propanoate (450 mg, 2.151 mmol) was dissolved in MeOH (10 ml) and then Pd/C 5% (458 mg, 0.215 mmol) was added. The solution was shaken under hydrogen atmosphere at 35 psi for 30 minutes on a Parr apparatus. The catalyst was filtered off and the solvent removed under vacuum to give methyl 3-(4-aminophenyl)propanoate (350 mg, 1.953 mmol, 91% yield).
91% With 5%-palladium/activated carbon; hydrogen; In methanol; under 1810.07 Torr; for 0.5h; Methyl 3-(4-nitrophenyl)propanoate (450 mg, 2.151 mmol) was dissolved in MeOH (10 ml) and then Pd/C 5% (458 mg, 0.215 mmol) was added. The solution was shaken under hydrogen atmosphere at 35 psi for 30 min. on a Parr apparatus. The catalyst was filtered off and the solvent removed under vacuum to give methyl 3-(4-aminophenyl)propanoate (350 mg, 1.953 mmol, 91% yield).
0.76 g With 5%-palladium/activated carbon; hydrogen; at 20℃; under 760.051 Torr; for 24h; To a solution of 3a (1 g) in ethanol was added Pd/C (5%, 0.1 g) and the mixture was stirred for 24 hrs at room temperature in a hydrogen atmosphere under atmospheric pressure. Insoluble matters were removed using Celite, and the filtrate was concentrated in vacuo to give the desired product 4a (0.76 g) as a yellow solid. To a solution of carboxylic acid (1 equiv) in CH2Cl2 (15 mL) at 0 C was added DMAP (1 equiv) and EDCI (1 equiv). The reaction mixture was stirred at 0 C for 45 minutes. At this time 4a (1 equiv) was added and the mixture was warmed to room temperature and stirred overnight. The resulting mixture was concentrated in vacuo, partitioned between 1.0 M HCl (20 ml) and ethyl acetate (3×20 mL). The combined organic layers were washed with brine (2 × 15 ml), dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was purified by silica gel chromatograph using a mixture of petroleum ether/ethyl acetate (20 : 5, v/v) as eluent to afford the product as a white solid. To a solution of the obtained solid (1 equiv) in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 2-17 as white solid.

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  • 3-{4-[2-((2S,3R,4R,5R,6R)-3,4,5-Tris-benzyloxy-6-benzyloxymethyl-tetrahydro-pyran-2-yl)-acetylamino]-phenyl}-propionic acid methyl ester [ No CAS ]
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