Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI)
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Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI)
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CAS No:
30152-05-7
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Formula:
C7H7NO2
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Chemical Name:
Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI)
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Synonyms:
3-hydroxy-4-pyridylmethylketone;1-(3-Hydroxypyridin-4-yl)ethanone;1-(3-Hydroxy-4-pyridinyl)ethanone;Ethanone,1-(3-hydroxy-4-pyridinyl)-;Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI)
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CAS No:
Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI) Basic Attributes
137.13598
137.047684
DTXSID50510265
2933399090
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI) Use and Manufacturing
Synthesis of intermediate IV：To solution of intermediate III (6 g, 33.114 mmol, 1 eq) in EtOH (96 ml_) was added 5M hydrochloric acid (53 ml_) and the mixture was stirred at room temperature for 16h. Solvent was evaporated, the residue was dissolved in MeOH, and silica gel was added and evaporated. It was purified by flash chromatography (Biotage, 0percent to 20percent MeOH in DCM) to afford an orange solid (4.5 g, 99percent). HPLC-MS (method 4): Rt =0.7, [M+H]To a solution of l-(3-Methoxymethoxy-pyridin-4-yl)-ethanone (0.500 g, 2.76 mmol) in THF (10 ml) was added 3N HC1 (15 ml) and then warmed to 50-60 °C for 3h. TLC and LCMS monitoring during this period indicated completion of the reaction. Reaction mixture was cooled to RT and then quenched with solid KNaH (60 % in mineral oil, 35 mg, 0.88 mmol) was washed with n-pentane, and THF (2 ml_) was added.
Computed Properties
Molecular Weight:137.14
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:137.047678466
Monoisotopic Mass:137.047678466
Topological Polar Surface Area:50.2
Heavy Atom Count:10
Complexity:136
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Ethanone,1-(3-hydroxy-4-pyridinyl)-(9CI)
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