(2S)-2-[(chloroacetyl)amino]butanedioic acid
Basic information
- CAS
67036-33-3- Standard SMILES
O=C(O)CC(NC(=O)CCl)C(=O)O- InChIKey
COXKWXFZCRVVQB-VKHMYHEASA-N- Molecular formula
- C6H8ClNO5
- Average molar mass
- 209.58 g/mol
- Monoisotopic mass
- 209.0091
Names & identifiers
- Preferred name
- (2S)-2-[(chloroacetyl)amino]butanedioic acid
- IUPAC
- 2-[(2-chloroacetyl)amino]butanedioic acid
- English name
- Chloroac-Asp-OH
- Molecular formula
- C6H8ClNO5
- Molecular weight
- 209.58
Names & synonyms
(2-Chloroacetyl)-L-aspartic acidNSC270556(2S)-2-[(chloroacetyl)amino]butanedioic acidSCHEMBL9021123N-chloroacetyl-DL-aspartic acidNSC270557NSC512710AKOS024319374NSC-270556NSC-270557NSC-51271067324-95-2
Show more names
CLAC-ASP-OHChloroac-Asp-OHChloroacetyl-Asp-OHCHLOROACETYL-L-ASPARTIC ACIDN-(Chloroacetyl)-L-aspartic acidL-Aspartic acid, N-(2-chloroacetyl)-
DB-054983
Database identifiers
- CAS
67036-33-3、67324-95-2- PubChem CID
- 321145
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 144 °C · 144 °C
- Boiling point
- 454.6 · 454.6±45.0 °C(Predicted)
- Density
- 1.557 · 1.557±0.06 g/cm3(Predicted)
- pka
- 2.72 · 2.72±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-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
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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