3-nitro-4-((tetrahydro-2H-pyran-4-yl)MethylaMino)b
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3-nitro-4-((tetrahydro-2H-pyran-4-yl)MethylaMino)b
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CAS No:
1228779-96-1
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Formula:
C12H17N3O5S
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Chemical Name:
3-nitro-4-((tetrahydro-2H-pyran-4-yl)MethylaMino)b
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Synonyms:
3-Nitro-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)benzenesulfonamide;3-nitro-4-((tetrahydro-2H-pyran-4-yl)methylamino)benzenesulfonamide;3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide;3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]Benzenesulfonamide;Benzenesulfonamide, 3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]-;SCHEMBL523815;BCP15140;MFCD28142285;ZINC88267596;AKOS025396108
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CAS No:
Characteristics
136
1.4
1.4±0.1 g/cm3
542.0±60.0°C at 760 mmHg
281.6±32.9 °C
1.600
Slightly soluble (0.27 g/L) (25 ºC)
Safety Information
|Warning|H272 (88.89%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]|P201, P202, P210, P220, P221, P260, P261, P264, P271, P273, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P314, P321, P332+P313, P337+P313, P362, P370+P378, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 9 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-nitro-4-((tetrahydro-2H-pyran-4-yl)MethylaMino)b Use and Manufacturing
4-Fluoro-3-nitrobenzenesulfonamide (1.0 g, 4.54 mmol), (tetrahydro-2H-pyran-4-yl)methylamine (0.6 g, 4.49 mmol), Triethylamine (1.3 g, 6.81 mmol) was added to 10 ml of tetrahydrofuran solution. After stirring at room temperature for 5 h, the solvent was removed. Add 20ml of methanol to beat, After drying, the product was obtained in an amount of 1.4 g. The yield was 97percent.In a 10-L reactor equipped with mechanical stirrer, thermometer and condenser, 4-fluoro-3-nitrobenzenesulfonamide (160 g, 0.73 mmol) was dissolved in 2-propanol (4.8 L) at 5-60°C. To this solution Na2CO3 (46.2 g, 0.44 mol, 0.6 equiv), 4-aminomethyltetrahydropyran (125.5 g, 1.09 mol, 1.5 equiv) were added and reaction mixture was stirred for 4 h at 55-65°C. The reaction mixture was diluted with water (4.8 L), cooled to 20-30°C and stirred overnight at 20-30°C. The slurry was filtered, the wet-cake was washed with water (5 x 0.8 L), and dried under vacuum at 90-95°C for 2 days to obtain desired compound (216.5 g, 94percent).To a 500 mL three-neck RB flask equipped with a mechanical stirrer were charged the 4-chloro-3-nitrobenzenesulfonamide, Compound M (10.0 g), diisopropylethylamine (17.5 g), (tetrahydro-2H-pyran-4-yl)methanamine (7.0 g) and acetonitrile (150 mL). The reaction mixture was adjusted to an internal temperature of 80° C. and agitated for no less than 12 hours. The product solution was cooled down to 40° C. and agitated for no less than 1 hour until precipitation observed. The product slurry was further cooled to 20° C. Water (75 mL) was slowly charged over no less than 1 hour, and the mixture cooled to 10° C. and agitated for no less than 2 hours before collected by filtration. The wet cake was washed with 1:1 mix of acetonitrile:water (40 mL). The wet cake was then reslurried in water (80 mL) at 40° C. for no less than 1 hour before collected by filtration. The wet cake was rinsed with water (20 mL), and dried at 75° C. under vacuum to give 12.7 g of the desired product in 99.9percent purity and in 91percent weight-adjusted yield. 4-chloro-3-nitrobenzene-1-sulfonamide (100 g), 4-cyano-tetrahydropyran(97.4 mL), and N, N- diisopropylethylamine (160 mL)were heated in acetonitrile to 70°C for 24 hours. After coolingto 55 °C, t he reaction mixture was distilled at 55 °C to remove s olvent until two reaction mass volumes remained. Water (800 mL) was added to the reaction and stirred 1 hour. The reaction mixture was filtered and the solid was washed with water (200 mL), followed by acetonitrile (300 mL) and ethyl acetate (300 mL). The solid was dried under vacuum at 55°C for 4 hours. (60g, Yield: 0.6w/w).
Computed Properties
Molecular Weight:315.35
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:4
Exact Mass:315.08889182
Monoisotopic Mass:315.08889182
Topological Polar Surface Area:136
Heavy Atom Count:21
Complexity:453
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-nitro-4-((tetrahydro-2H-pyran-4-yl)MethylaMino)b
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