n,n-Bis(2-cyanoethyl)aspartic acid
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Basic information
- CAS
6328-90-1- Standard SMILES
N#CCCN(CCC#N)C(CC(=O)O)C(=O)O- InChIKey
GNVTYGNEZLLRIK-UHFFFAOYSA-N- Molecular formula
- C10H13N3O4
- Average molar mass
- 239.23 g/mol
- Monoisotopic mass
- 239.0906059
Names & identifiers
- Preferred name
- n,n-Bis(2-cyanoethyl)aspartic acid
- IUPAC
- 2-[bis(2-cyanoethyl)amino]butanedioic acid
- English name
- DL-Aspartic acid, N,N-bis (2-cyanoethyl)-
- Molecular formula
- C10H13N3O4
- Molecular weight
- 239.23
Names & synonyms
6328-90-1n,n-bis(2-cyanoethyl)aspartic acidNSC44015WLN: QV1YVQN2CN&2CNDTXSID20286167NSC-44015DL-Aspartic acid,N-bis(2-cyanoethyl)-DL-Aspartic acid, N,N-bis (2-cyanoethyl)-Aspartic acid, N,N-bis(2-cyanoethyl)-N,N-bis-(2-cyano-ethyl)-DL-aspartic acid
Database identifiers
- CAS
6328-90-1- PubChem CID
- 239179
- DTXSID
DTXSID20286167
Properties
Computed structural propertiesFilling in
- XLogP
- -3.5
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Melting point
- 136 · 136-137 °C
- Boiling point
- 524.1 · 524.1±50.0 °C(Predicted)
- Density
- 1.349 · 1.349±0.06 g/cm3(Predicted)
- pka
- 3.79 · 3.79±0.14(Predicted)
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Compound notes
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