1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
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1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
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CAS No:
1083057-14-0
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Formula:
C17H20N2O2
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Chemical Name:
1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
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Synonyms:
Benzoic acid,3-(6-amino-3-methyl-2-pyridinyl)-,1,1-dimethylethyl ester;1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-Butyl 3-(6-amino-3-methylpyridin-2-yl)benzoate
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CAS No:
1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate Basic Attributes
284.3529
284.35
800-303-5
DTXSID00670429
2933399090
Characteristics
65.2
3.4
1.119±0.06 g/cm3(Predicted)
439.7±45.0 °C(Predicted)
219.7±28.7 °C
1.573
H2O: Practically insoluble (0.045 g/L) (25 ºC)
1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate Use and Manufacturing
Synthesis of terf-butyl-3-(6-amino-3-methylpyridin-2-yl)benzoate (compound 6).[00263] A solution of compound 5 (1 eq) and pyridine (4 eq) in MeCN (8 vol) is heated to 70 A solution of 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-l -oxide (1 eq) and pyridine (4 eq) in MeCN (8 vol) is heated to 70 A solution of 2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-l-oxide (1 eq) and pyridine (4 eq) in MeCN (8 vol) is heated to 70 Preparation of tert-butyl-3-(6-amino-3-methylpyridin-2-yl)benzoate A solution of2-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine-l-oxide (1 eq) andpyridine ( 4 eq) in acetonitrile (8 vol) was heated to 70 °C. A solution of methanesulfonicanhydride (1.5 eq) in MeCN (2 vol) was added over 50 min via addition funnel whilemaintaining the temperature at less than 75 °C. The mixture was stirred for an additional 0.5hours after complete addition. The mixture was then allowed to cool to ambient temperature.Ethanolamine (10 eq) was added via addition funneL After stirring for 2 hours, water (6 vol)was added and the mixture was cooled to 10 oc After stirring for 3 hours, the solid wascollected by filtration and washed with water (3 vol), 2:1 acetonitrile/water (3 vol), andacetonitrile (2 x L5 voi). The solid was dried to constant weight (<1percent difference) in a vacuumoven at 50 oc with a slight N2 bleed to aflord tert-butyl-3-(6-amino-3-methylpyridin-2-yl)benzoate as a red-yellow solid (53percent yield).tert-Butyl-3-(6-amino-3-methylpyridin-2-yl)benzoatePreparation of tert-butyl-3-(6-amino-3-methylpyridin-2-yl)benzoate
Computed Properties
Molecular Weight:284.35
XLogP3:3.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:284.152477885
Monoisotopic Mass:284.152477885
Topological Polar Surface Area:65.2
Heavy Atom Count:21
Complexity:364
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,1-Dimethylethyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate
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