(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate
Basic information
- CAS
31456-71-0- Standard SMILES
O=C([O-])[C@@H]1CC=CC[NH2+]1- InChIKey
YCQPUTODZKESPK-YFKPBYRVSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Overview
(S)-4,5-dehydropipecolic acid has been reported in Corallina officinalis, Homoeostrichus sinclairii, and other organisms with data available.
Names & identifiers
- Preferred name
- (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate
- IUPAC
- (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate
- English name
- (S)-4,5-Didehydropipecolic acid
- Molecular formula
- C6H9NO2
- Molecular weight
- 127.14
Names & synonyms
Zinc02578759(S)-4,5-Didehydropipecolic acid(S)-1,2,3,6-Tetrahydropyridine-2-carboxylic acid(2S)-1,2,3,6-tetrahydropyridine-2-carboxylic acid2-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-, (2S)-
Database identifiers
- CAS
31456-71-0- PubChem CID
- 40429482
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 277.9 · 277.9±40.0 °C(Predicted)
- Density
- 1.176 · 1.176±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.23 · 2.23±0.20(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- -182.5 ° · -182.5°(C=0.01 g/mI, H2O , 20°C, 589nm)
Chemistry & industry
Additional notes
DefinitionChEBI: L-Baikiain is a non-proteinogenic alpha-amino acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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