Diethyl acetamido(2-cyanoethyl)propanedioate
Basic information
- CAS
5440-42-6- Standard SMILES
CCOC(=O)C(CCC#N)(NC(C)=O)C(=O)OCC- InChIKey
UGFIJCPHRLZQDK-UHFFFAOYSA-N- Molecular formula
- C12H18N2O5
- Average molar mass
- 270.28 g/mol
- Monoisotopic mass
- 270.12157168
Names & identifiers
- Preferred name
- Diethyl acetamido(2-cyanoethyl)propanedioate
- IUPAC
- diethyl 2-acetamido-2-(2-cyanoethyl)propanedioate
- English name
- diethyl 2-acetamido-2-(2-cyanoethyl)propanedioate
- Molecular formula
- C12H18N2O5
- Molecular weight
- 270.28
Names & synonyms
5440-42-6DTXSID90281109Diethyl acetamido(2-cyanoethyl)propanedioateRefChem:337948DTXCID00232263DIETHYL (ACETYLAMINO)(2-CYANOETHYL)MALONATEdiethyl 2-acetamido-2-(2-cyanoethyl)propanedioate1,3-diethyl 2-(2-cyanoethyl)-2-acetamidopropanedioateDiethyl 2-acetamido-2-(2-cyanoethyl)malonateNSC20163NSC-20163STK005637
Show more names
Propanedioic acid, 2-(acetylamino)-2-(2-cyanoethyl)-, 1,3-diethyl ester
AKOS003595795AB01266NCGC00327236-01DS-010785CS-0260311EN300-749172AB01321789-02diethyl (acetylamino)(2-cyanoethyl)propanedioate
Database identifiers
- CAS
5440-42-6- PubChem CID
- 227944
- DTXSID
DTXSID90281109
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Melting point
- 92 · 92-94 °C
- Boiling point
- 451.4 · 451.4±45.0 °C(Predicted)
- Density
- 1.16 · 1.160±0.06 g/cm3(Predicted)
- pka
- 11.37 · 11.37±0.46(Predicted)
- 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
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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