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1626394-43-1

1626394-43-1 Structure

1626394-43-1 Structure
IdentificationBack Directory
[Name]

ethyl(1R,2S,3S,4R)-3-aminobicyclo[2.2.2]octane-2-carboxylatehydrochloride
[CAS]

1626394-43-1
[Synonyms]

EOS-60365
(2S,3S)-3-(ethoxycarbonyl)bicyclo[2.2.2]octan-2-aminium chloride
(2S,3S)-Ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate hydrochloride
ethyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate hydrochloride
ethyl(1R,2S,3S,4R)-3-aminobicyclo[2.2.2]octane-2-carboxylatehydrochloride
(2S,3S)-3-amino-Bicyclo[2.2.2]octane-2-carboxylic acid ethyl ester, hydrochloride
Bicyclo[2.2.2]octane-2-carboxylic acid, 3-amino-, ethyl ester, hydrochloride (1:1), (2S,3S)-
[EINECS(EC#)]

812-619-0
[Molecular Formula]

C11H20ClNO2
[MDL Number]

MFCD30531327
[MOL File]

1626394-43-1.mol
[Molecular Weight]

233.74
Chemical PropertiesBack Directory
[density ]

1.23g/cm3 at 20℃
[vapor pressure ]

0.001-0.002Pa at 20-25℃
[storage temp. ]

RT, stored under nitrogen
[form ]

Solid:particulate/powder
[Appearance]

White to off-white Solid
[InChI]

InChI=1/C11H19NO2.ClH/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12;/h7-10H,2-6,12H2,1H3;1H/t7?,8?,9-,10-;/s3
[InChIKey]

CFRFVTFZTABHIF-DOUOTPRZNA-N
[SMILES]

C([C@@H]1[C@H](C2CCC1CC2)N)(=O)OCC.Cl |&1:1,2,r|
[LogP]

-0.55 at 20℃ and pH7
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)Corrosion (GHS05)
GHS07,GHS05
[Signal word ]

Danger
[Hazard statements ]

H317-H314-H318
[Precautionary statements ]

P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P305+P351+P338-P310-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
[REACH Registrations]

Inactive
Spectrum DetailBack Directory
[Spectrum Detail]

ethyl(1R,2S,3S,4R)-3-aminobicyclo[2.2.2]octane-2-carboxylatehydrochloride(1626394-43-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Ethyl (1S,2S,3S,4R)-3-Aminobicyclo[2.2.2]oct-5-ene-2-carboxylate

1626481-98-8

ethyl(1R,2S,3S,4R)-3-aminobicyclo[2.2.2]octane-2-carboxylatehydrochloride

1626394-43-1

The general procedure for the synthesis of ethyl (2S,3S)-3-aminodicyclo[2.2.2]octane-2-carboxylate hydrochloride from the compound (CAS:1626481-98-8) is as follows: free amino esters (including (-)-1, (+)-1, (-)-2 or (+)-2, 98 mg, 5 mmol) were dissolved in anhydrous ethanol (EtOH, 100 mL ) to prepare a 0.05 M solution. Subsequently, the solution was subjected to a hydrogenation reaction in a ThalesNano H-cube TM system using 10% Pd/C as a catalyst, setting a flow rate of 1 mL/min, a reaction temperature of 50 °C, and a hydrogen pressure of 50 bar.After completion of the reaction, the ethanol was removed under vacuum. The residue was dissolved in ethanol containing 22% HCl (2 mL) and stirred for 10 min at room temperature. Finally, the target product amino ester hydrochloride was obtained by removing the solvent.

[References]

[1] Molecules, 2013, vol. 18, # 12, p. 15080 - 15093
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