(6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
Basic information
- CAS
59981-63-4- Standard SMILES
O=C([O-])[C@@H]1Cc2nc[nH]c2C[NH2+]1- InChIKey
YCFJXOFFQLPCHD-YFKPBYRVSA-N- Molecular formula
- C7H9N3O2
- Average molar mass
- 167.17 g/mol
- Monoisotopic mass
- 167.06947654
Overview
spinacine has been reported in Panax ginseng with data available.
Names & identifiers
- Preferred name
- (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
- IUPAC
- (6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-5-ium-6-carboxylate
- English name
- L-4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
- Molecular formula
- C7H9N3O2
- Molecular weight
- 167.17
Names & synonyms
SPINACINE(6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbox4,5,6,7-TETRAHYDRO-1H-IMIDAZOL[4,5-C]PYRIDINE-6-CARBOXYLIC ACID4,5,6,7-Tetrahydro-3H-imidazo[4,5-c]pyridine-6α-carboxylic acidInhibitor,(S)-Spinacine,Spinacine,inhibit,Endogenous MetaboliteL-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acidL-4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid(S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid(S)-4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid(6S)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
Database identifiers
- CAS
59981-63-4- PubChem CID
- 6990948
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- pka
- 1 · pK1:1.649(+2);pK2:4.936(+1);pK3:8.663(0) (25°C)
- form
- Solid
- color
- White to off-white
- FDA UNII
- 40 ZE63K · EG040ZE63K
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
UsesSpinacine is an alkaloid inhibitor of GABA (γ-aminobutyric acid) absorption that can be isolated from spinach leaf extract[1][2].
Additional notes
DefinitionChEBI: Spinacine is an alpha-amino acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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