CID 7000109
Basic information
- CAS
4043-88-3- Standard SMILES
O=C([O-])[C@@H]1C=CC[NH2+]1- InChIKey
OMGHIGVFLOPEHJ-BYPYZUCNSA-N- Molecular formula
- C5H7NO2
- Average molar mass
- 113.11 g/mol
- Monoisotopic mass
- 113.04767847
Overview
See also: 3,4-Dehydro-L-proline (preferred).
Names & identifiers
- Preferred name
- CID 7000109
- IUPAC
- (2S)-2,5-dihydro-1H-pyrrol-1-ium-2-carboxylate
- English name
- 3,4-Dehydro-L-proline
- Molecular formula
- C5H7NO2
- Molecular weight
- 113.11
Names & synonyms
3,4-DEHYDRO-PROLINE3,4-DEHYDRO-L-PROLINE HYDROCHLORIDEDehydro LH-DELTA-PRO-OHH-dehydro-Pro-OHH-DEHYDROPRO-OH HCL3,4-Didehydroproline3,4-Dehydro-L-Pro-OHl-3,4-dehydroprolineH-3,4-DEHYDRO-PRO-OH
Database identifiers
- CAS
4043-88-3- PubChem CID
- 7000109
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Melting point
- 239 · 239-241 °C (dec.)
- Boiling point
- 211.82 °C · 211.82°C (rough estimate)
- Density
- 1.2416 · 1.2416 (rough estimate)
- refractive index
- 1.42 · 1.4200 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- Water Solubility
- Soluble in water
- form
- powder to crystal
- pka
- 2.04 · 2.04±0.20(Predicted)
- color
- White to Amber to Dark green
- optical activity
- Consistent with structure
- BRN
- 5376764 · 5376764
- Major Application
- peptide synthesis
- InChI
- 1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1
- InChIKey
- OMGHIGVFLOPEHJ-BYPYZUCNSA-N
- SMILES
- OC(=O)[C@H]1NCC=C1
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- UX9371345
- hs_code
- 2933.99.9701
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses3,4-Dehydro-L-proline is used to prepare morpholinyl-4-piperidinylacetic acid derivatives as potent oral active VLA-4 antagonist. It is also a β-Proline analog used as agonists at the strychnine-sensitive glycine receptor.
Additional notes
DefinitionChEBI: Dehydro-proline is a L-alpha-amino acid.
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Compound notes
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