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5-CYANO-2-METHYLPYRIDINE

5-CYANO-2-METHYLPYRIDINE structure

CAS No:
3222-48-8
Formula:
C7H6N2
Chemical Name:
5-CYANO-2-METHYLPYRIDINE
Synonyms:
5-CYANO-2-PICOLINE;6-METHYLNICOTINONITRILE;5-CYANO-2-METHYLPYRIDINE;3-CYANO-6-METHYLPYRIDINE;5-CYANO-2-METHYLPYRIDINE99%;2-Methylpyridine-5-carbonitrile;6-methylpyridine-3-carbonitrile;5-Cyano-2-picoline~6-Methylnicotinonitrile;5-Cyano-2-picoline~6-Methylnicotinonitrile~6-Methylpyridine-3-carbonitrile
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-CYANO-2-METHYLPYRIDINE Basic Attributes

Molecular Weight：

118.14

Exact Mass：

118.053101

NSC Number：

135042

DSSTox ID：

DTXSID60300134

HScode：

2933399090

Characteristics

PSA：

36.7

XLogP3：

Density：

1.1±0.1 g/cm3

Melting Point：

83-85°C

Boiling Point：

223.5°C at 760 mmHg

Flash Point：

90.0±7.0 °C

Refractive Index：

1.531

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

R22

safety instructions：

S26-S36/37/39

Marks：

T+: Very toxic;

Precautionary statement(s)：

P280-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H318

GHS Classification：

|Danger|H301 (88.89%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P280, P301+P310, P301+P312, P302+P352, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-CYANO-2-METHYLPYRIDINE Use and Manufacturing

General procedure: Pd(OAc)2) 2) 6-Methylnicotinonitrile Phosphorus oxychloride (10.9 mL) was added to the above-obtained 6-methylnicotinamide (1.6 g) in benzene (50 mL). The resultant mixture was refluxed for 2 hours, followed by cooling in air. The reaction solvent was removed under reduced pressure. Saturated aqueous sodium hydrogencarbonate, water, and chloroform were added thereto for partitioning the residue. The organic layer was dried over magnesium sulfate anhydrate. After a filtration step, the solvent was removed under reduced pressure, to thereby give Procedure H: To a mixture of 6-Methyl-nicotinonitrile (80 mg, 0.7 mmol) and Raney Ni (60 mg, prewashed with methanol) was mixed in 30 mL of ammonia (20% solution in methanol). The heavy walled reaction vessel was charged with H2 (60 psi) and the reaction was shaken at room temperature for 3 h. The mixture was filtered to remove the catalyst, and the filtrate was concentrated to afford an oil (50 mg). This oil was dissolved in 2 mL of anhydrous N, N-dimethylformamide, followed by the addition of 4-amino-5-cyano-6-ethoxy-pyridine-2-carboxylic acid (52 mg, 0.25 mmol), O-benzotriazol-1-yl-N, N, N', N'-tetramethyluronium tetrafluoroborate (94 mg, 0.3 mmol), and N, N-diisopropylamine (52 muL, 0.3 mmol). The mixture was stirred at room temperature for 20 h. The crude product was purified via reverse phase HPLC (0-70% CH3CN in 10 mM aq. TFA) to provide 35 mg (45%) of the titled compound as the TFA salt. 1H NMR (300 MHz, DMSO-d6) delta ppm 1.33 (t, J=7.1 Hz, 3H), 2.63 (s, 3H), 4.45-4.60 (m, 4H), 7.05 (s, 1H), 7.34 (bs, 2H), 7.71 (d, J=8.1 Hz, 1H), 8.18 (d, J=8.1 Hz, 1H), 8.64 (s, 1H), 9.18 (t, J=6.3 Hz, 1H). MS (ESI+) m/e=312 (M+H)+.To a solution of

Computed Properties

Molecular Weight:118.14
XLogP3:1
Hydrogen Bond Acceptor Count:2
Exact Mass:118.053098200
Monoisotopic Mass:118.053098200
Topological Polar Surface Area:36.7
Heavy Atom Count:9
Complexity:133
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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