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[ CAS No. 34841-11-7 ] {[proInfo.proName]}

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Chemical Structure| 34841-11-7
Chemical Structure| 34841-11-7
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Quality Control of [ 34841-11-7 ]

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Product Details of [ 34841-11-7 ]

CAS No. :34841-11-7 MDL No. :MFCD00673023
Formula : C9H9NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DOBFJVVTBNTGCW-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :7020925
Synonyms :

Calculated chemistry of [ 34841-11-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.04
TPSA : 81.35 ?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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.787 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.102 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.17 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 34841-11-7 ]

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 [ 34841-11-7 ]

* 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 [ 34841-11-7 ]

[ 34841-11-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 34841-11-7 ]
  • [ 22802-67-1 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen; palladium(II) hydroxide; In methanol; at 20℃; A mixture of 263-1 (400 mg, 1.89 mmol) and Pd(OH)2 (200 mg) in MeOH (50 mL) was stirred under H2 atmosphere at room temperature overnight. When the reaction was completed, the mixture was filtered, and the filtrate was concentrated to give a crude product, which was purified by silica gel column chromatography (CH2Cl2/MeOH = 50/1) to afford b-263 (350 mg, 100% yield) as yellow oil.
95% With water; ammonium chloride; zinc; In ethanol; for 3h;Heating / reflux;Product distribution / selectivity; Methyl 2-methoxy-5-nitro-benzoate (300 mg), ammonium chloride (228 mg), and zinc (929 mg) were suspended in ethanol (10 ml) and water (0.5 ml), and the suspension was stirred under reflux for 3 hr. The reaction mixture was filtered, and the solvent was removed from the filtrate by distillation under the reduced pressure. A saturated aqueous sodium hydrogencarbonate solution was added to the residue, and the mixture was extracted with chloroform. The chloroform layer was washed with water and saturated brine and was dried over anhydrous magnesium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue was purified by column chromatography with an acetone-chloroform system to give methyl 5-amino-2-methoxy-benzoate (244 mg, yield 95%). Methyl 5-amino-2-methoxy-benzoate (244 mg) and 5-methoxymethylene-2,2-dimethyl-[1,3]dioxan-4,6-dione (228 mg) were dissolved in 2-propanol (3 ml), and the solution was stirred at 100C for 15 hr. The solvent was removed by distillation under the reduced pressure, and the residue was washed with diethyl ether to give methyl 5-[(2,2-dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidenemethyl)-amino]-2-methoxy-benzoate (248 mg, yield 55%).
With hydrogen;palladium(II) hydroxide/carbon; In methanol; under 760.051 Torr; for 18h; Step 1 :; Methyl 2-methoxy-5-nitrobenzoate 13-1 (6.21 g, 29.4 mmol) was suspended in MeOH (100 mL) and 20% Pd (OH) 2/C (500 mg) was added. The mixture was stirred under a hydrogen atmosphere (1 atm) for 18 h. The catalyst was removed by filtration and the solvent evaporated under reduced pressure to give a residue of compound 13-2 (5.256 g), which was used as such in step 2.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf=0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9H11NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf=0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9H11NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf=0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9H11NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
With hydrogen;5%-palladium/activated carbon; In ethyl acetate; under 1064.07 Torr; for 5h; The 2-{2-methoxy-4-[6-methoxy-7-(N-methylcarbamoyl)quinolin- i5 4-yloxy]phenyl} acetic acid used as a starting material was prepared as follows :-A mixture of methyl 2-methoxy-5-nitrobenzoate (20.3 g), 5% platinum-on-carbon catalyst (1.5 g) and ethyl acetate (300 ml) was stirred under 1.4 atmospheres pressure of hydrogen for 5 hours. The catalyst was removed by filtration and the filtrate was evaporated. There was thus obtained methyl 5-amino-2-methoxybenzoate (17 g); 1H NMR: (CDCl3) 3.8420 (s, 3H), 3.89 (s, 3H), 6.86 (m, 2H), 7.19 (m, IH); Mass Spectrum: M+H+ 182.
With hydrogen;platinum on carbon; In ethyl acetate; under 1064.07 Torr; for 5h; A mixture of methyl 2-methoxy-5-nitrobenzoate (20.3 g), 5% platinum-on-carbon catalyst (1.5 g) and ethyl acetate (300 ml) was stirred under 1.4 atmospheres pressure of hydrogen for 5 hours. The catalyst was removed by filtration and the filtrate was evaporated. There was thus obtained methyl 5-amino-2-methoxybenzoate (17 g); 1H NMR: (CDCl3) 3.84 (s, 3H), 3.89 (s, 3H), 6.86 (m, 2H), 7.19 (m, 1H); Mass Spectrum: M+H+ 182.
With hydrogen;palladium(II) hydroxide/carbon; In methanol; under 760.051 Torr; for 18h; Methyl 2-methoxy-5-nitrobenzoate (6.21 g, 29.4 MMOL) was suspended in MEOH (100 mL) and 20% Pd (OH) 2/C (500 mg) was added. The mixture was stirred under a hydrogen atmosphere (1 atm) for 18 h. The catalyst was removed by filtration and the solvent evaporated under reduced pressure (5.256 g).
15 g With palladium 10% on activated carbon; hydrogen; In methanol; under 3620.13 - 4137.29 Torr; A solution of methyl 2-methoxy-5-nitrobenzoate (20.0g, 0.097 mol) in methanol (300 mL) and 10% Pd/C (5.0 g) was stirred under hydrogen atmosphere under 70-80 psi pressure in Parr apparatus for 4-5 h. The reaction mass was filtered and the obtained filtrate was concentrated to afford 15.0 g of desired product. 1H NMR (300 MHz, DMSO d6): δ 3.67 (s, 3H), 3.74 (s, 3H), 4.96 (br s, 2H), 6.75 (dd, J = 2.4 Hz, 1H), 6.85 (d, = 8.7 Hz, 1H), 6.92 (s, 1H); MS (m/z): 182.25 (M+H)+.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf=0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9H11NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
With hydrogen;5%-palladium/activated carbon; In methanol; under 2585.81 Torr; for 17h; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf=0.18 (silica gel, ethyl acetate/methanol 1/1.). Elemental Analysis calculated for C9H11NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate invacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2 SO4, filter, and evaporate invacuo to give methyl 2-methoxy-5-aminobenzoate. Rf =0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9 H11 NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mmol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2 SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf =0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9 H11 NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.
palladium; Combine methyl 2-methoxy-5-nitrobenzoate (13.3 g, 63 mrnol) and methanol. Add 5% palladium-on-carbon (0.66 g). Hydrogenate on a pressure apparatus at 50 psi. After 17 hours, filter through celite to remove the catalyst and evaporate the filtrate in vacuo to give a residue. Combine the residue and dichloromethane and extract with water. Dry the organic layer over Na2 SO4, filter, and evaporate in vacuo to give methyl 2-methoxy-5-aminobenzoate. Rf =0.18 (silica gel, ethyl acetate/methanol 1/1). Elemental Analysis calculated for C9 H11 NO3: C, 59.66; H, 6.12; N, 7.73. Found: C, 59.44; H, 6.04; N, 7.62.

  • 2
  • [ 34841-11-7 ]
  • [ 22802-67-1 ]
  • [ 138563-71-0 ]
YieldReaction ConditionsOperation in experiment
palladium; Methyl 5-amino-2-methoxybenzoate may be prepared in a manner analogous to that described in Example 99 for the preparation of methyl (RS)-3-aminomandelate, but using 20 g of methyl 2-methoxy-5-nitrobenzoate and 0.5 g of 5% palladium-on-charcoal as the starting material. 17 g of methyl 5-amino-2-methoxybenzoate are thus obtained in the form of an oil which is used as such in the subsequent syntheses. Methyl 2-methoxy-5-nitrobenzoate may be prepared in the following way:
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