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85363-04-8

85363-04-8 Structure

85363-04-8 Structure
IdentificationMore
[Name]

N-(tert-Butoxycarbonyl)-2-aminoacetonitrile
[CAS]

85363-04-8
[Synonyms]

AKOS 91568
BOC-2-AMINOACETONITRILE
BOC-GLY-NITRILE
N-(TERT-BUTOXYCARBONYL)-2-AMINOACETONITRILE
Carbamic acid, (cyanomethyl)-, 1,1-dimethylethyl ester (9CI)
N-BOC-2-Aminoacetonitrile
[Molecular Formula]

C7H12N2O2
[MDL Number]

MFCD00239390
[Molecular Weight]

156.18
[MOL File]

85363-04-8.mol
Chemical PropertiesBack Directory
[Melting point ]

53-57 °C(lit.)
[Boiling point ]

186 °C(lit.)
[density ]

1.1832 (rough estimate)
[refractive index ]

1.4880 (estimate)
[Fp ]

>230 °F
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

solid
[pka]

9.96±0.46(Predicted)
[color ]

Brown
[InChI]

InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
[InChIKey]

SMZKPZXYDDZDJG-UHFFFAOYSA-N
[SMILES]

C(OC(C)(C)C)(=O)NCC#N
[CAS DataBase Reference]

85363-04-8(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332
[Precautionary statements ]

P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S36:Wear suitable protective clothing .
[WGK Germany ]

3
[HS Code ]

2926907090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Hazard InformationBack Directory
[Uses]

N-(tert-Butoxycarbonyl)-2-aminoacetonitrile may be used for the preparation of N-(tert-butoxycarbonyl)-2-aminoacetamidoxime, by reaction with hydroxylamine hydrochloride.
[General Description]

N-(tert-Butoxycarbonyl)-2-aminoacetonitrile is an organic building block.
[Synthesis]

Di-tert-butyl dicarbonate

24424-99-5

AMINOACETONITRILE HYDROGEN SULFATE

151-63-3

N-(tert-Butoxycarbonyl)-2-aminoacetonitrile

85363-04-8

The general procedure for the synthesis of 2-(Boc-amino)acetonitrile from di-tert-butyl dicarbonate and aminoacetonitrile sulfate was as follows: first, 3 mmol of aminoacetonitrile sulfate was dissolved in 50 mL of anhydrous methanol at room temperature and protected by nitrogen. Subsequently, 770 mg (4.5 mmol) of L-cysteine methyl ester hydrochloride and 0.63 mL (4.5 mmol) of triethylamine were added to this solution. The reaction mixture was stirred at room temperature for 3 hours, after which the solvent was removed by rotary evaporation. The residue was dissolved in dichloromethane and washed sequentially with saturated sodium bicarbonate solution and brine. The organic layer was dried with anhydrous sodium sulfate, filtered and concentrated, and finally purified by silica gel column chromatography (eluent: hexane/ethyl acetate, 5:1) to afford a methyl ester derivative of the target product 2-(Boc-amino)acetonitrile. Next, 0.9 mL (0.9 mmol) of a 1N lithium hydroxide solution was added to 1.0 mmol of a 5 mL methanol solution of the above methyl ester derivative at 0 °C. The suspension was stirred at room temperature for 1 h. Upon completion of the reaction, it was diluted with 20 mL of acetone to promote precipitation of the product. The white solid was collected by filtration and dried to give purified 2-(Boc-amino)acetonitrile.

[References]

[1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 19, p. 6229 - 6232
[2] Chemistry - A European Journal, 2018, vol. 24, # 68, p. 18075 - 18081
Spectrum DetailBack Directory
[Spectrum Detail]

N-(tert-Butoxycarbonyl)-2-aminoacetonitrile(85363-04-8)1HNMR
N-(tert-Butoxycarbonyl)-2-aminoacetonitrile(85363-04-8)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

85363-04-8(sigmaaldrich)
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