Basic information
- CAS
352538-87-5- Standard SMILES
N#CCCN1C(=O)CCC1C(=O)O- InChIKey
MISMXAVSVZNOFP-UHFFFAOYSA-N- Molecular formula
- C8H10N2O3
- Average molar mass
- 182.18 g/mol
- Monoisotopic mass
- 182.06914219
Names & identifiers
- Preferred name
- 1-(2-Cyanoethyl)-5-oxopyrrolidine-2-carboxylic acid
- IUPAC
- 1-(2-cyanoethyl)-5-oxopyrrolidine-2-carboxylic acid
Names & synonyms
1-(2-cyanoethyl)-5-oxopyrrolidine-2-carboxylic acid352538-87-5NSC15835L-Proline, 1-(2-cyanoethyl)-5-oxo-SCHEMBL78263381-(2-CYANO-ETHYL)-5-OXO-PYRROLIDINE-2-CARBOXYLIC ACIDNSC-15835AKOS024325516ST50447952
Database identifiers
- CAS
352538-87-5、41563-94-4- PubChem CID
- 95068
- EC Number
- 118-722-0
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 278
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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