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CAS No.: | 33045-52-2 |
---|---|
Name: | Methyl 2-methoxy-5-sulfamoylbenzoate |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C9H11NO5S |
Molecular Weight: | 245.256 |
Synonyms: | o-Anisicacid, 5-sulfamoyl-, methyl ester (8CI);4-Methoxy-3-(methoxycarbonyl)benzenesulfonamide;Methyl2-methoxy-5-sulfamoylbenzoate;Methyl 5-(aminosulfonyl)-2-methoxybenzoate;Methyl 5-sulfamoyl-2-methoxybenzoate;benzoic acid, 5-(aminosulfonyl)-2-methoxy-, methyl ester;Methyl-2-methoxy-5-sulfamoylbenzolcarboxylate;Methyl 2-methoxy-5-aminosulfonylbenzoate; |
EINECS: | 251-358-1 |
Density: | 1.36 g/cm3 |
Melting Point: | 175-177 °C(lit.) |
Boiling Point: | 439.8 °C at 760 mmHg |
Flash Point: | 219.8 °C |
Hazard Symbols: | Xi |
PSA: | 104.07000 |
LogP: | 1.91030 |
methyl 5-chloro-2-methoxybenzoate
methyl 2-methoxy-5-sulfamoyl-benzoate
Conditions | Yield |
---|---|
With sodium sulfamate; copper(I) bromide In tetrahydrofuran at 50℃; for 10h; Temperature; Reflux; | 96.55% |
With sodium aminosulfinate; copper(I) bromide In tetrahydrofuran at 40℃; for 18h; Concentration; Temperature; | 96.55% |
With sodium aminosulfinate; copper(l) chloride In tetrahydrofuran at 40℃; for 8h; Temperature; | 96.55% |
methanol
3-cyano-4-methoxybenzenesulfonamide
methyl 2-methoxy-5-sulfamoyl-benzoate
Conditions | Yield |
---|---|
With hydrogenchloride at 40℃; for 6h; Time; | 88.6% |
methanol
2-methoxy-5-sulfamoylbenzoic acid
methyl 2-methoxy-5-sulfamoyl-benzoate
Conditions | Yield |
---|---|
With hydrogenchloride |
methyl 2-methoxy-5-sulfamoyl-benzoate
2-methoxy-5-sulfamoylbenzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide In methanol | 98.3% |
Stage #1: methyl 2-methoxy-5-sulfamoyl-benzoate With sodium hydroxide; water In methanol at 20℃; for 1h; Stage #2: With hydrogenchloride In methanol; water | 98.3% |
Stage #1: methyl 2-methoxy-5-sulfamoyl-benzoate With sodium hydroxide; water In methanol at 20℃; for 1h; Stage #2: With hydrogenchloride In methanol; water | 98.3% |
ethanol
methyl 2-methoxy-5-sulfamoyl-benzoate
2-methoxy-5-sulfamoylbenzoic acid ethyl ester
Conditions | Yield |
---|---|
With sulfuric acid for 12h; Heating; | 98% |
methyl 2-methoxy-5-sulfamoyl-benzoate
(S)-2-(Aminomethyl)-1-ethylpyrrolidine
(S)-(-)-sulpiride
Conditions | Yield |
---|---|
at 90 - 100℃; for 5h; Inert atmosphere; | 93.8% |
With hydrogenchloride In water; butan-1-ol | 75% |
1-ethyl-2-pyrrolidinemethanamine
methyl 2-methoxy-5-sulfamoyl-benzoate
N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide
Conditions | Yield |
---|---|
In glycerol at 90 - 95℃; for 10h; Inert atmosphere; | 88.4% |
In ethylene glycol at 90 - 100℃; Solvent; Inert atmosphere; | 85.1% |
at 100℃; for 3h; | 75% |
methyl 2-methoxy-5-sulfamoyl-benzoate
acetic anhydride
Conditions | Yield |
---|---|
With zinc(II) chloride at 20℃; | 77% |
methyl 2-methoxy-5-sulfamoyl-benzoate
Conditions | Yield |
---|---|
In methanol at 110℃; for 20h; | 74.4% |
methyl 2-methoxy-5-sulfamoyl-benzoate
Conditions | Yield |
---|---|
In methanol at 110℃; for 24h; | 64% |
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The Methyl 2-methoxy-5-sulfamoylbenzoate, with the CAS registry number 33045-52-2 and EINECS registry number 251-358-1, is also known as Methyl 5-(Aminosulfonyl)-2-methoxybenzoate. It belongs to the following product categories: Fine chemical & intermediates; Organic Building Blocks; Sulfonamides/Sulfinamides; Sulfur Compounds. And the molecular formula of this chemical is C9H11NO5S. What's more, it is usually used as intermediate of sulpiride.
The physical properties of Methyl 2-methoxy-5-sulfamoylbenzoate are as following: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.3; (6)ACD/BCF (pH 7.4): 2.29; (7)ACD/KOC (pH 5.5): 63.1; (8)ACD/KOC (pH 7.4): 62.92; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.29 ?2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 56.66 cm3; (15)Molar Volume: 180.2 cm3; (16)Polarizability: 22.46 10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 219.8 °C; (20)Enthalpy of Vaporization: 69.68 kJ/mol; (21)Boiling Point: 439.8 °C at 760 mmHg; (22)Vapour Pressure: 6.2E-08 mmHg at 25°C.
Uses of Methyl 2-methoxy-5-sulfamoylbenzoate: It can react with ethanol to produce ethyl 5-sulfamoyl-o-anisate. This reaction will need reagent H2SO4. The reaction time is 12 hours with heating, and the yield is about 98%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(OC)c(C(=O)OC)c1)N
(2)InChI: InChI=1/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
(3)InChIKey: MKDYDRQLKPGNNU-UHFFFAOYAY