5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
Basic information
- CAS
96449-93-3- Standard SMILES
CC(c1ccccc1)N1CC(C(=O)O)CC1=O- InChIKey
CFGKWSDAMXTRHE-UHFFFAOYSA-N- Molecular formula
- C13H15NO3
- Average molar mass
- 233.26 g/mol
- Monoisotopic mass
- 233.10519334
Names & identifiers
- Preferred name
- 5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
- IUPAC
- 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid
- English name
- 5-Oxo-1-(1-phenyl-ethyl)-pyrrolidine-3-carboxylic acid
- Molecular formula
- C13H15NO3
- Molecular weight
- 233.26
Names & synonyms
5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid96449-93-35-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acidDTXSID001220421RefChem:537554DTXCID90893362822-279-5MFCD026257813-Pyrrolidinecarboxylic acid, 5-oxo-1-(1-phenylethyl)-(1'R,3R)-1-(1'-PHENYLETHYL)-5-OXO-3-PYRROLIDINE CARBOXYLIC ACID5-oxo-1-(phenylethyl)pyrrolidine-3-carboxylic acid5-Oxo-1-(1(S)-phenylethyl)pyrrolidine-3(R,S)-carboxylic acid
Show more names
TIMTEC-BB SBB002576OTAVA-BB BB70186111955-Oxo-1-(1-phenyl-ethyl)-pyrrolidine-3-carboxylic acid
ChemDiv2_003285Cambridge id 7115698(3S)-5-Oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acidOprea1_419639MLS000676527SCHEMBL1263214CHEMBL1408352CFGKWSDAMXTRHE-UHFFFAOYSA-N
Database identifiers
- CAS
96449-93-3- PubChem CID
- 616196
- DTXSID
DTXSID001220421- ChEMBL
CHEMBL1408352- EC Number
- 822-279-5
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Experimental & physicochemical properties
Solubility>35 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- storage temp.
- Sealed in dry,Room Temperature
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302+H312
- Precautionary statements
- 280 · P280-P304+P340-P321
- Hazard Codes
- Xi
- HS Code
- 2933790090 · 2933790090
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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%)
Safety data
- hs_code
- 2933790090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H335-H302+H312
- Precautionary statements
- P280-P304+P340-P321
Suppliers
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Related reactions
3 records
Compound notes
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