DIMETHYLPYRIDINE-2,5-DICARBOXYLATE
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DIMETHYLPYRIDINE-2,5-DICARBOXYLATE
structure -
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CAS No:
881-86-7
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Formula:
C9H9NO4
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Chemical Name:
DIMETHYLPYRIDINE-2,5-DICARBOXYLATE
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Synonyms:
dimethyl isocinchomeronate;Dimethyl-2,5-pyridinecarboxylate;DIMETHYL 2,5-PYRIDINEDICARBOXYLATE;DIMETHYL PYRIDINE-2,5-DICARBOXYLATE;METHYL 6-METHOXYCARBONYL NICOTINATE;Dimethyl 2,5-pyridine dicarboxylate 97%;Dimethyl pyridine-2,5-dicarboxylate, 98+%;2,5-Pyridinedicarboxylic acid dimethyl ester;PYRIDINE-2,5-DICARBOXYLIC ACID DIMETHYL ESTER;2,5-Pyridinedicarboxylic acid, 2,5-diMethyl ester
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CAS No:
DIMETHYLPYRIDINE-2,5-DICARBOXYLATE Basic Attributes
195.17
195.053162
172251
35758
DTXSID50284116
2933399090
Characteristics
65.5
0.9
1.2±0.1 g/cm3
213-217 °C(lit.)
302.9ºC at 760 mmHg
137.0±22.3 °C
1.516
Soluble in Dichloromethane and Ethyl Acetate. Insoluble in water.
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (90.48%): 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 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
DIMETHYLPYRIDINE-2,5-DICARBOXYLATE Use and Manufacturing
To a suspension of pyridine-2, 5-dicarboxylic acid (20 g, 120 mmol) in dichloromethane (396 mL) and DMF (6.6 mL) was added oxalyl chloride (60.96 g, 480 mmol) dropwise over 20 minutes. After 16 hours at ambient temperature, the reaction mixture was concentrated in vacuo and the residue azeotroped with toluene. The residue was taken up in cold (0SOCl2 (28.5 mL, 0.24 mol) was added slowly to a stirred solution of compound 36 (10 g, 59.9 mmol)in methanol (100 mL) at 0 °C. After the addition, the solution was stirred at 80 °C for 4 h and thenconcentrated via rotary evaporator to get compound 37 (11.4 g, 98percent).Dimethyl-2, 5-pyridinedicarboxylate Dimethyl-2, 5-pyridinedicarboxylate. 10311] Thionyl chloride (2.2 mE) was added dropwise to MeOH (14 mE) while stirring on ice. 2, 5-Pyridinedicarbox- ylic acid (1.0 g, 6.0 mmoles) was added and the reaction heated at reflux for 3 hr. The reaction was cooled and the solvent removed under reduced pressure. The resulting residue was dissolved in DCM (15 mE), afier which saturated Na2CO3 (15 mE) was added while stirring on ice. Theaqueous layer was extracted with DCM (3x 15 mE), and the combined organics were washed with saturated Na2CO3 (2x40 mE), dried over Na2SO4(s), and concentrated under reduced pressure to afford the title compound (915 mg, 78percent) as a pale yellow solid. ‘H NMR (500 MHz, CDC13) ö 9.32 (dd, J=0.5, 2.0 Hz, 1H), 8.47 (dd, J=2.0, 8.0 Hz, 1H), 8.23 (dd, J=0.5, 8.0 Hz, 1H), 4.06 (s, 3H), 4.01 (s, 3H); ‘3C NMR (125 MHz, CDC13) ö 165.0, 164.9, 150.8, 150.8, 138.4, 128.6, 124.7, 53.3, 52.8; HRMS (ESI) mlz 196.0600 [calc’d for C9H, QNO4 (M+H) 196.0605].A solution of compound 23 (10 g, 59.9 mmol)Dissolved in methanol (lOOmL)In the ice bath slowly addedTo a solution of dichlorosulfoxide (28.5 mL, 239.5 mmol)The reaction was refluxed for 4 h, Followed by spin-drying to give compound 24 (11.4 g, 98.3percent).
Intermediate for the synthesis of potent antitumor agents.
Computed Properties
Molecular Weight:195.17
XLogP3:0.9
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:195.05315777
Monoisotopic Mass:195.05315777
Topological Polar Surface Area:65.5
Heavy Atom Count:14
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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DIMETHYLPYRIDINE-2,5-DICARBOXYLATE
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