Basic information
- CAS
3220-74-4- Standard SMILES
O=C(O)C1C=CCN1- InChIKey
OMGHIGVFLOPEHJ-UHFFFAOYSA-N- Molecular formula
- C5H7NO2
- Average molar mass
- 113.11 g/mol
- Monoisotopic mass
- 113.04767846
Overview
RN given refers to cpd without stereoisomeric designation
Names & identifiers
- Preferred name
- 3,4-Dehydroproline
- IUPAC
- 2,5-dihydro-1H-pyrrole-2-carboxylic acid
- English name
- 3,4-dehydroproline
- Molecular formula
- C5H7NO2
- Molecular weight
- 113.11458
Names & synonyms
3,4-Dehydroproline3-Pyrroline-2-carboxylic acid3220-74-4VEN38AMU742,5-Dihydro-1H-pyrrole-carboxylic acidNSC-49883RefChem:4858142,5-Dihydro-1H-pyrrole-2-carboxylic acid3395-35-53,4-Dehydro-DL-prolineDL-3,4-Dehydroproline2,5-Dihydro-1H-pyrrole-2-carboxylicacid
Show more names
Nsc 49883DehydroprolineProline, 3,4-didehydro-3-Pyrroline-2-carboxylic acid (8ci)1H-Pyrrole-2-carboxylic acid, 2,5-dihydro- (9ci)
H-3,4-DEHYDRO-DL-PRO-OHMFCD000052141H-Pyrrole-2-carboxylic acid, 2,5-dihydro-bmse000080UNII-VEN38AMU743,4-Dehydro-D,L-prolineSCHEMBL297777CHEMBL310623
Database identifiers
- CAS
3220-74-4、3395-35-5- PubChem CID
- 97858
- DTXSID
DTXSID00955526- ChEMBL
CHEMBL310623- UNII
- VEN38AMU74
- EC Number
- 222-243-3
- Nikkaji
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- FDA UNII
- 38 AMU74 · VEN38AMU74
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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
Regulatory Information1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
3 records
Compound notes
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