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2-CHLORO-5-CYANOPYRAZINE

2-CHLORO-5-CYANOPYRAZINE structure

CAS No:
36070-75-4
Formula:
C5H2ClN3
Chemical Name:
2-CHLORO-5-CYANOPYRAZINE
Synonyms:
2-CHLORO-5-CYANOPYRAZINE;5-CHLOROPYRAZINE-2-CARBONITRILE;5-Chloro-2-cyanopyrazine;C90110;2-Pyrazinecarbonitrile, 5-chloro-;EOS-61238
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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2-CHLORO-5-CYANOPYRAZINE Basic Attributes

Molecular Weight：

139.54

Exact Mass：

138.993729

DSSTox ID：

DTXSID60485516

HScode：

2933990090

Characteristics

PSA：

49.6

XLogP3：

0.9

Density：

1.43

Melting Point：

44-45 ºC

Boiling Point：

242 ºC

Flash Point：

100 ºC

Refractive Index：

1.568

Safety Information

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302+H312+H332

GHS Classification：

|Warning|H302+H312+H332 (92.68%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-CHLORO-5-CYANOPYRAZINE Use and Manufacturing

To a flask is added /ert-butyl (2S, 4S)-4-hydroxy-2-methyl-piperidine-l-carboxylate (40.1 g, 186 mmol), A mixture of methyl (R)-3-(3-amino-4-(isobutyl(tetrahydro-2H-pyran-4-yl)amino)phenyl) butanoate (220 mg, 0.63 mmol), A mixture of A-5 (1.5 g, 10.75 mmol) and 5% Pd/C (150 mg) in TFA (15 mL, 201.94 mmol) and (2, 2, 2-trifluoroacetyl) 2, 2, 2-trifluoroacetate (8 mL, 57.55 mmol) was stirred under H2 (15 psi) at 20 C for 5 hours. The mixture was filtered through Celite, eluted with EtOAc (20 mL), and concentrated to a residue. The residue was diluted with H20 (30 mL) and sat.Na2C03 (30 mL) and extracted with EtOAc (50 mL x 2). The combined organic phase was washed with water (20 mL x 2) and brine (20 mL), dried over Na2S04, filtered and concentrated to give the crude product, which was purified by flash chromatography on silica gel (EtOAc in PE = 20% to 30% to 50%) to afford A-21 (2100 mg, 8.72 mmol) as a solid. 1H NMR (400MHz, CDCls) deltaalpha = 8.58 (d, 1H), 8.43 (s, 1H), 7.38 (br s, 1H), 4.71 (d, 2H). LCMS R, = 0.61 min using Method B, MS ESI calcd. for C7H6C1F3N30 [M+H]+ 240.0, found 239.9.

Computed Properties

Molecular Weight:139.54
XLogP3:0.9
Hydrogen Bond Acceptor Count:3
Exact Mass:138.9937248
Monoisotopic Mass:138.9937248
Topological Polar Surface Area:49.6
Heavy Atom Count:9
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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