3-Amino-3-cyano-2-methylpropanoic acid tert-butyl ester
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Basic information
- CAS
194156-55-3- Standard SMILES
CC(C(=O)OC(C)(C)C)C(N)C#N- InChIKey
WTDQOCXXUUNNQK-UHFFFAOYSA-N- Molecular formula
- C9H16N2O2
- Average molar mass
- 184.24 g/mol
- Monoisotopic mass
- 184.12117776
Names & identifiers
- Preferred name
- 3-Amino-3-cyano-2-methylpropanoic acid tert-butyl ester
- IUPAC
- tert-butyl 3-amino-3-cyano-2-methylpropanoate
- English name
- 3-BOC-AMINOBUTYRONITRILE
- Molecular formula
- C9H16N2O2
- Molecular weight
- 184.24
Names & synonyms
3-amino-3-cyano-2-methylpropanoic acid tert-butyl esterDTXSID40692948tert-butyl 3-amino-3-cyano-2-methylpropanoate3-BOC-AMINOBUTYRONITRILEtert-butyl N-(1-cyanopropan-2-yl)carbamate(2-Cyano-1-methyl-ethyl)-carbamic acid tert-butyl esterCarbamic acid, N-(2-cyano-1-methylethyl)-, 1,1-dimethylethyl esterCarbamic acid, (2-cyano-1-methylethyl)-, 1,1-dimethylethyl ester (9CI)(1-Cyanopropan-2-yl)carbamate (tert-Butyl (1-cyanopropan-2-yl)carbamate)
Database identifiers
- CAS
194156-55-3- PubChem CID
- 53249397
- DTXSID
DTXSID40692948
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 309.5 · 309.5±25.0 °C(Predicted)
- Density
- 1.005 · 1.005±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 11.72 · 11.72±0.46(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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