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| CAS No.: | 71675-87-1 |
|---|---|
| Name: | Benzoic acid,4-amino-5-(ethylsulfonyl)-2-methoxy- |
| Article Data: | 3 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C10H13NO5S |
| Molecular Weight: | 259.283 |
| Synonyms: | 4-Amino-5-(ethylsulphonyl)-o-anisic acid; |
| EINECS: | 275-833-8 |
| Density: | 1.39 g/cm3 |
| Melting Point: | 82-85 °C |
| Boiling Point: | 529.6 °C at 760 mmHg |
| Flash Point: | 274.1 °C |
| Solubility: | N/A |
| Appearance: | Slightly pink solid |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 115.07000 |
| LogP: | 2.43120 |
- 71675-92-8Benzamide,4-amino-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-(ethylsulfonyl)-2-methoxy-
- 716-76-7[1,1'-Biphenyl]-3-carboxylicacid
- 716-79-01H-Benzimidazole,2-phenyl-
- 71680-92-7Thiourea,N-(4-acetylphenyl)-
- 716-82-52H-1,4-Benzothiazin-3(4H)-one,6-(trifluoromethyl)-
- 71682-94-5Benzenepropanenitrile, b-oxo-4-(trifluoromethyl)-
- 71682-95-6Benzenepropanenitrile,2,4-difluoro-b-oxo-
- 71682-96-7Benzenepropanenitrile,2,5-difluoro-β-oxo-
- 71682-97-8Benzenepropanenitrile, 3,4-difluoro-b-oxo-
- 71683-88-0Octadecanamide,N-(4,5-dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)-
- 1119455-01-4
methyl 4-amino-5-(ethylthio)-2-methoxybenzoate
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl 4-amino-5-(ethylthio)-2-methoxybenzoate With dihydrogen peroxide; sodium tungstate In isopropyl alcohol at 40 - 45℃; Industry scale; Stage #2: With water; sodium hydroxide In isopropyl alcohol at 60 - 65℃; Industry scale; Stage #3: With hydrogenchloride In water; isopropyl alcohol pH=4 - 4.5; Industry scale; | 82% |
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / methanol / 65 °C / Industry scale 1.2: 5 - 10 °C / pH 4 - 4.5 / Industry scale 2.1: dihydrogen peroxide / sodium tungstate / water; methanol / 5 h / 20 - 30 °C View Scheme |
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; sodium tungstate In methanol; water at 20 - 30℃; for 5h; Product distribution / selectivity; | 80% |
- 27492-84-8
Methyl 4-amino-2-methoxybenzoate
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: bromine / methanol / 5 - 15 °C / Industry scale 2.1: sodium sulfide / water; acetone / 5 - 15 °C / Industry scale 3.1: sodium hydroxide; water / methanol / 65 °C / Industry scale 3.2: 5 - 10 °C / pH 4 - 4.5 / Industry scale 4.1: dihydrogen peroxide / sodium tungstate / water; methanol / 5 h / 20 - 30 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: bromine / methanol / 5 - 15 °C / Industry scale 2.1: sodium sulfide / water; acetone / 5 - 15 °C / Industry scale 3.1: dihydrogen peroxide / sodium tungstate / isopropyl alcohol / 40 - 45 °C / Industry scale 3.2: 60 - 65 °C / Industry scale 3.3: pH 4 - 4.5 / Industry scale View Scheme |
- 65-49-6
4-Aminosalicylic acid
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: potassium hydroxide; tetrabutylammomium bromide / acetone / 1 h / 25 - 35 °C / Industry scale 2.1: bromine / methanol / 5 - 15 °C / Industry scale 3.1: sodium sulfide / water; acetone / 5 - 15 °C / Industry scale 4.1: sodium hydroxide; water / methanol / 65 °C / Industry scale 4.2: 5 - 10 °C / pH 4 - 4.5 / Industry scale 5.1: dihydrogen peroxide / sodium tungstate / water; methanol / 5 h / 20 - 30 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: potassium hydroxide; tetrabutylammomium bromide / acetone / 1 h / 25 - 35 °C / Industry scale 2.1: bromine / methanol / 5 - 15 °C / Industry scale 3.1: sodium sulfide / water; acetone / 5 - 15 °C / Industry scale 4.1: dihydrogen peroxide / sodium tungstate / isopropyl alcohol / 40 - 45 °C / Industry scale 4.2: 60 - 65 °C / Industry scale 4.3: pH 4 - 4.5 / Industry scale View Scheme |
- 59168-56-8
methyl 4-amino-2-methoxy-5-thiocyanatobenzoate
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium sulfide / water; acetone / 5 - 15 °C / Industry scale 2.1: sodium hydroxide; water / methanol / 65 °C / Industry scale 2.2: 5 - 10 °C / pH 4 - 4.5 / Industry scale 3.1: dihydrogen peroxide / sodium tungstate / water; methanol / 5 h / 20 - 30 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium sulfide / water; acetone / 5 - 15 °C / Industry scale 2.1: dihydrogen peroxide / sodium tungstate / isopropyl alcohol / 40 - 45 °C / Industry scale 2.2: 60 - 65 °C / Industry scale 2.3: pH 4 - 4.5 / Industry scale View Scheme |
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
- 168828-90-8
(S)-N-[[3-[3-fluoro-4-[4-morpholinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]amine
- 1390617-35-2
4-amino-5-(ethylsulfonyl)-N-(S)-[[3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxooxazolidin-5-yl]methyl]-2-methoxybenzamide
| Conditions | Yield |
|---|---|
| Stage #1: 2-methoxy-4-amino-5-ethylsulphonyl benzoic acid With chloroformic acid ethyl ester; triethylamine In dichloromethane at 0 - 20℃; for 0.5h; Stage #2: (S)-N-[[3-[3-fluoro-4-[4-morpholinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]amine In dichloromethane at 0 - 20℃; for 4h; | 93% |
- 26116-12-1
1-ethyl-2-pyrrolidinemethanamine
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
- 71675-85-9
amisulpride
| Conditions | Yield |
|---|---|
| Stage #1: 2-methoxy-4-amino-5-ethylsulphonyl benzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 10 - 20℃; for 1.5h; Stage #2: 1-ethyl-2-pyrrolidinemethanamine With triethylamine In acetonitrile at 80℃; for 2h; | 86.8% |
| With C36H24B4N2O3 In toluene for 14h; Molecular sieve; Reflux; chemoselective reaction; | 76% |
| With chloroformic acid ethyl ester; triethylamine In acetone at 0 - 30℃; | 70% |
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
- 22795-99-9
(S)-2-(Aminomethyl)-1-ethylpyrrolidine
- 541-41-3
chloroformic acid ethyl ester
| Conditions | Yield |
|---|---|
| In acetone | 84% |
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
| Conditions | Yield |
|---|---|
| With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 25 - 40℃; for 12h; Reagent/catalyst; Solvent; | 72.52% |
- 71675-87-1
2-methoxy-4-amino-5-ethylsulphonyl benzoic acid
- 541-41-3
chloroformic acid ethyl ester
- 71675-89-3
N-[1-allyl 2-pyrrolidylmethyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide
| Conditions | Yield |
|---|---|
| With hydrogenchloride; triethylamine In water; acetone | 67% |
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Specification
The 4-Amino-5-ethylsulfonyl-2-methoxybenzoic acid is an organic compound with the formula C10H13NO5S. The IUPAC name of this chemical is 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid. With the CAS registry number 71675-87-1, it is also named as benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-. The product's categories are Organic Acids; API Intermediates; Aromatics Compounds; Amines; Aromatics; Sulfur & Selenium Compounds. Besides, it is a slightly pink solid.
Physical properties about 4-Amino-5-ethylsulfonyl-2-methoxybenzoic acid are: (1)ACD/LogP: 1.57; (2)ACD/LogD (pH 5.5): 0.15; (3)ACD/LogD (pH 7.4): -1.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.51; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 81.29 Å2; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 61.08 cm3; (14)Molar Volume: 186.5 cm3; (15)Polarizability: 24.21×10-24cm3; (16)Surface Tension: 56 dyne/cm; (17)Density: 1.39 g/cm3; (18)Flash Point: 274.1 °C; (19)Enthalpy of Vaporization: 84.71 kJ/mol; (20)Boiling Point: 529.6 °C at 760 mmHg; (21)Vapour Pressure: 4.78E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1c(cc(OC)c(C(=O)O)c1)N)CC
(2)InChI: InChI=1/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
(3)InChIKey: OJVNCXHGGYYOPH-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
(5)Std. InChIKey: OJVNCXHGGYYOPH-UHFFFAOYSA-N