(2S)-1-benzoylpyrrolidine-2-carboxylic acid
Basic information
- CAS
5874-58-8- Standard SMILES
O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1- InChIKey
RQYKQWFHJOBBAO-JTQLQIEISA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- (2S)-1-benzoylpyrrolidine-2-carboxylic acid
- IUPAC
- (2S)-1-benzoylpyrrolidine-2-carboxylic acid
- English name
- N-Benzoyl-L-proline
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
1-benzoyl-L-proline(2S)-1-benzoylpyrrolidine-2-carboxylic acidRefChem:397831987-963-9N-Benzoyl-L-proline5874-58-8L-Proline, 1-benzoyl-(S)-1-Benzoylpyrrolidine-2-carboxylic acidMFCD097574931-BenzoylprolineN-BenzoylprolineNSC 164034
Show more names
Benzoyl-l-proline
N-(Benzoyl)-L-proline1-Benzoylproline #SCHEMBL13230CHEMBL4740232SCHEMBL16277977DTXSID00426281ALBB-014579AKOS005174714
Database identifiers
- CAS
5874-58-8- PubChem CID
- 6988239
- DTXSID
DTXSID00426281- ChEMBL
CHEMBL4740232- EC Number
- 987-963-9
- Nikkaji
- J420.775K
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 153 · 153-155 °C(Solv: hexane (110-54-3))
- Boiling point
- 428.9 · 428.9±38.0 °C(Predicted)
- Density
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- pka
- 5.3 · 5.30±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- 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.
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
1 records
Compound notes
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