1231-Methyl-1,2,3,6-tetrahydropyridine...
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1231-Methyl-1,2,3,6-tetrahydropyridine...
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CAS No:
454482-11-2
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Formula:
C12H24BNO3
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Chemical Name:
1231-Methyl-1,2,3,6-tetrahydropyridine...
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CAS No:
1231-Methyl-1,2,3,6-tetrahydropyridine... Basic Attributes
223.12
223.174362
DTXSID00609734
2934999090
Safety Information
3
P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Warning|H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1231-Methyl-1,2,3,6-tetrahydropyridine... Use and Manufacturing
2nd step: under the protection of nitrogen, the 1.3M isopropyl magnesium chloride-lithium chloride (72 ml, 94mmol) into the reaction bottle, temperature control -15 ° C to -10 °C, dropwise N-methyl -1, 2, 5, 6-tetrahydro-pyridine-4-polybromide tetrahydrofuran (80 ml) solution, stirring finishing joining 1-2 hours. After the end of the exchange, then drop by adding methoxy boronic acid pinacone ester (15.8g, 0 . 1mol), subsequently maintain the reaction at room temperature overnight. Adding 10percent hydrochloric acid aqueous solution quenching reaction, adjusting PH= 4-5, by adding 150 ml ethyl acetate, saturated salt water an organic layer, the organic layer after evaporation to dryness, add ethanol/heptane 40:1 obtained after pulping 14.1g kind of white solid N-methyl -1, 2, 5, 6-tetrahydro-pyridine-4-boronic acid frequency that alcohol ester, GC: 98.3percent, yield: 63percent.To a solution of compound G1 (3 g, 16.8 mmol) , compound G2 (4.5 g, 20.2 mmol) , tetrakis (triphenylphosphine) palladium (0) (1.96 g, 1.7 mmol) in 1, 4-dioxane (120 mL) was added potassium acetate (3.3 g, 33.6 mmol) and the reaction was stirred at 100 for 16 hours under nitrogen atmosphere. The reaction mixture was concentrated under reduced pressure. The residue was diluted with water (100 mL) , extracted with EtOAc (100 mL × 3) . The organic layers were washed with brine (100 mL) , dried over anhydrous Na 2SO 4 and concentrated under vacuum to afford crude product, which was purified by silica gel chromatography (elution gradient: DCM/MeOH, 8/1, v/v) . Pure fractions were evaporated to dryness to afford compound G3 (1.6 g) as a brown oil, yield: 40.8%. LCMS: Rt = 0.64 min, MS Calcd.: 194.1, MS Found: 194.9 [M+H] +.
Computed Properties
Molecular Weight:223.12
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:223.1743591
Monoisotopic Mass:223.1743591
Topological Polar Surface Area:21.7
Heavy Atom Count:16
Complexity:296
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1231-Methyl-1,2,3,6-tetrahydropyridine...
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