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CAS No.: | 116091-63-5 |
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Name: | 5-Acetonyl-2-methoxybenzene sulfonamide |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C10H13NO4S |
Molecular Weight: | 243.284 |
Synonyms: | 2-Methoxy-5-(2-oxopropyl)benzenesulfonamide;5-(2-Oxypropyl)-2-Methoxy Benzene Sulphonamide; |
EINECS: | 601-411-3 |
Density: | 1.288 g/cm3 |
Melting Point: | 194-197 °C |
Boiling Point: | 444.618 °C at 760 mmHg |
Flash Point: | 222.697 °C |
Appearance: | Yellow crystalline powder |
PSA: | 94.84000 |
LogP: | 2.25520 |
2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Conditions | Yield |
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With ammonia In tetrahydrofuran; water | 74% |
With ammonium hydroxide In tetrahydrofuran for 2h; Ambient temperature; Yield given; | |
With ammonia In tetrahydrofuran; water at 20℃; | |
With ammonia; triethylamine In dichloromethane at 0 - 20℃; for 5h; | |
With ammonium hydroxide In ethyl acetate at -5 - 20℃; for 2h; | 63 g |
4-methoxybenzyl methyl ketone
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 11.4 g / ClSO3H / 2 h / Ambient temperature 2: conc. aq. NH4OH / tetrahydrofuran / 2 h / Ambient temperature View Scheme | |
Stage #1: 4-methoxybenzyl methyl ketone With chlorosulfonic acid at -5 - 15℃; for 4h; Stage #2: With ammonia In tetrahydrofuran at 8 - 25℃; for 15h; pH=8.8 - 9.8; | |
With chlorosulfonic acid; ammonium hydroxide In water; ethyl acetate | |
Multi-step reaction with 2 steps 1: chlorosulfonic acid / 2 h / 0 - 20 °C 2: ammonia; triethylamine / dichloromethane / 5 h / 0 - 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: chlorosulfonic acid / 2 h / -15 - 20 °C 2: ammonium hydroxide / ethyl acetate / 2 h / -5 - 20 °C View Scheme |
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Conditions | Yield |
---|---|
With ammonia In tetrahydrofuran at 8 - 40℃; for 15h; pH=~ 8.8 - 9.8; |
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Benzhydrylamine
Conditions | Yield |
---|---|
With titanium(IV) isopropylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; C27H34NO2P; hydrogen; trifluoroacetic acid In dichloromethane at 20℃; under 45603.1 Torr; Autoclave; Molecular sieve; enantioselective reaction; | 91% |
(R)-1-phenyl-ethyl-amine
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
5-[[(2R)-2-[(1R)-N-(1-methylbenzyl)]amino]propyl]-2-methoxybenzenesulfonamide hydrochloride
Conditions | Yield |
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Stage #1: (R)-1-phenyl-ethyl-amine; 2-methoxy-5-(2-oxopropyl)benzenesulfonamide With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 30 - 35℃; for 16h; Stage #2: With hydrogenchloride In water for 0.5h; | 71.7% |
Stage #1: (R)-1-phenyl-ethyl-amine; 2-methoxy-5-(2-oxopropyl)benzenesulfonamide With hydrogen; platinum(IV) oxide In methanol under 760.051 Torr; for 20h; Stage #2: With hydrogenchloride In ethanol | 53% |
With hydrogen; nickel In methanol at 50℃; under 2625.26 - 4125.41 Torr; | |
With hydrogen; nickel In methanol at 50℃; under 2625.26 - 4125.41 Torr; |
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
benzylamine
5-[2-(N-benzyl-amino)-propyl]-2-methoxy-benzenesulphonamide hydrochloride
Conditions | Yield |
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Stage #1: 2-methoxy-5-(2-oxopropyl)benzenesulfonamide; benzylamine In methanol for 2h; Heating / reflux; Stage #2: With sodium hydroxide; sodium tetrahydroborate In methanol at 35 - 40℃; for 2h; Stage #3: With hydrogenchloride In ethanol pH=1; | 55.2% |
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
(+/-)-5-(2-aminopropyl)-2-methoxybenzenesulfonamide
Conditions | Yield |
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With ammonium acetate; sodium cyanoborohydride In methanol at 20℃; for 15h; | 35% |
2-(2-methoxy-phenoxy)-ethylamine
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Conditions | Yield |
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In methanol for 1h; Heating; |
2-(5-fluoro-2-methoxy-phenoxy)ethylamine
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Conditions | Yield |
---|---|
In methanol for 1h; Heating; |
2-methoxy-5-(2-oxopropyl)benzenesulfonamide
Conditions | Yield |
---|---|
In methanol for 1h; Heating; |
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The Benzenesulfonamide,2-methoxy-5-(2-oxopropyl)- is an organic compound with the formula C10H13NO4S. The systematic name of this chemical is 2-methoxy-5-(2-oxopropyl)benzenesulfonamide. With the CAS registry number 116091-63-5, it is also named as 5-Acetonyl-2-methoxybenzene sulfonamide. The product's categories are API intermediates; (intermediate of tamsulosin). It is yellow crystalline powder which is used as pharmaceutical intermediate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 12; (6)ACD/KOC (pH 7.4): 12; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 94.84 Å2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 59.558 cm3; (13)Molar Volume: 188.828 cm3; (14)Polarizability: 23.61×10-24 cm3; (15)Surface Tension: 47.304 dyne/cm; (16)Density: 1.288 g/cm3; (17)Flash Point: 222.697 °C; (18)Enthalpy of Vaporization: 70.247 kJ/mol; (19)Boiling Point: 444.618 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C
People can use the following data to convert to the molecule structure.
1. SMILES:COc1ccc(cc1S(N)(=O)=O)CC(C)=O
2. InChI:InChI=1/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)
3. InChIKey:MQQJFLHZXQRKKJ-UHFFFAOYAZ