3-Chloro-2,5-dimethylpyrazine
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3-Chloro-2,5-dimethylpyrazine
structure -
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CAS No:
95-89-6
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Formula:
C6H7ClN2
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Chemical Name:
3-Chloro-2,5-dimethylpyrazine
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Synonyms:
Pyrazine,3-chloro-2,5-dimethyl-;3-Chloro-2,5-dimethylpyrazine;2-Chloro-3,6-dimethylpyrazine;NSC 40820
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CAS No:
3-Chloro-2,5-dimethylpyrazine Basic Attributes
142.59
142.59
202-463-6
T2GK7ZW2ED
40820
DTXSID60241715
2933990090
Safety Information
3
24/25
UQ2462000
|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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3-Chloro-2,5-dimethylpyrazine Use and Manufacturing
The N-oxide (7, 15.0g, 121mmol) and POClA flame-dried two necked round bottom flask is charged under Ar with 6-chloro-2, 5-dimethylpyrazine (500 mg, 3.51 mmol), Fe(acac)3 (60 mg, 0.17 mmol), THF (15 mL) and NMP (2.2 mL, 22.8 mmol). A solution of n-tetradecylmagnesium bromide (1M in THF, 4.6 mL, 4.6 mmol) is added via syringe to the resulting red solution causing an immediate color change to dark brown. The resulting mixture is stirred for 5-10 min, diluted with Et2O and carefully quenched with brine. Standard extractive work-up followed by column chromatography (hexanes:EtOAc 10:1) provides the cross-coupling product as a white solid (1010 mg, 94%). mp=35-36 C. 1H NMR (400 MHz, CDCl3) delta8.14 (s, 1H), 2.76 (t, J=8.0 Hz, 2H), 2.52 (s, 3H), 2.48 (s, 3H), 1.65 (m, 2H), 1.41-1.28 (m, 22H), 0.87 (m, 3H); 13C NMR (100 MHz, CDCl3) (DEPT) delta154.99 (C), 150.04 (C), 148.45 (C), 140.52 (CH), 35.16 (CH2), 31.92 (CH2), 29.08 (CH2), 29.65 (CH2), 29.63 (CH2), 29.55 (CH2), 29.48 (CH2), 29.35 (CH2), 28.67 (CH2), 22.68 (CH2), 21.10 (CH3), 21.02 (CH3), 14.09 (CH3); IR: upsilon (cm-1) 2954, 2914, 2850, 1473, 1453, 1377, 1370; MS (El): m/z (rel. intensity): 304 (5, [M+]), 289 (3), 135 (9), 122 (100). Anal. Calcd. for C20H36N2: C, 78.88; H, 11.92; Found: C 78.77; H, 11.86.
Computed Properties
Molecular Weight:142.58
XLogP3:1.5
Hydrogen Bond Acceptor Count:2
Exact Mass:142.0297759
Monoisotopic Mass:142.0297759
Topological Polar Surface Area:25.8
Heavy Atom Count:9
Complexity:97.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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