3-Pyridineacetic acid, ethyl ester
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3-Pyridineacetic acid, ethyl ester
structure -
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CAS No:
39931-77-6
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Formula:
C9H11NO2
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Chemical Name:
3-Pyridineacetic acid, ethyl ester
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Synonyms:
3-Pyridineacetic acid,ethyl ester;Ethyl 3-pyridineacetate;Ethyl 3-pyridylacetate;Ethyl 3-pyridinylacetate;NSC 76091;2-(Pyridin-3-yl)acetic acid ethyl ester;Pyridin-3-ylacetic acid ethyl ester;Ethyl 2-(pyridin-3-yl)acetate;(3-Pyridyl)acetic acid ethyl ester
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CAS No:
3-Pyridineacetic acid, ethyl ester Basic Attributes
165.19
165.19
123827
254-707-6
EA77BEX7VQ
76091
DTXSID50192984
2933399090
Characteristics
39.2
0.6
Clear colorless to yellow Liquid
1.086 g/mL at 25 °C(lit.)
124 °C @ Press: 12 Torr
>230 °F
n20/D 1.500(lit.)
Store below +30°C.
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
UR8950000
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Pyridineacetic acid, ethyl ester Use and Manufacturing
General procedure: after standard cycles of evacuation and back-filling with dry and pure nitrogen, an oven-dried Schlenk tube equipped with a magnetic stirring bar was charged with Pd source (see Table 1, Table 2, Table 3 and Table 4), ligand (see Table 1, Table 2, Table 3 and Table 4), N, N-dimethylpyridin-4-amine (DMAP, see Table 1, Table 2, Table 3 and Table 4), and ethyl potassium malonate (see Table 1, Table 2, Table 3 and Table 4). The tube was evacuated and backfilled with argon (this procedure was repeated three times). Under a counter flow of argon, aryl halide (see Table 1, Table 2, Table 3 and Table 4) and solvent (see Table 1, Table 2, Table 3 and Table 4) were added by syringe. The tube was sealed and stirred at room temperature for 10 min. Then the tube was connected to the Schlenk line, which was full of argon, stirred in a preheated oil bath (140-150 °C) for the appointed time (20-25 h). Upon completion of the reaction, the mixture was cooled to room temperature and diluted with diethyl ether, and the yields were determined by gas chromatography using 1, 3-dimethoxybenzene as the internal standard.To a solution of 3-pyridylacetic acid hydrochloride (51) (12.00 g, 69.19 mmol) in EtOH (120 mL) was added concentrated H
Pharmaceutical intermediates.
Computed Properties
Molecular Weight:165.19
XLogP3:0.6
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:165.078978594
Monoisotopic Mass:165.078978594
Topological Polar Surface Area:39.2
Heavy Atom Count:12
Complexity:148
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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