HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Hydroxykynurenine
Hydroxykynurenine · NSC 96400-13C2,15N · DL-3-HYDROXYKYUNRENINE · DL-3-HYDROXYKYNURENINE · 3-Hydroxy-DL-kynurenine · HYDROXY-DL-KYNURENINE, 3- · Hydroxykynurenine-13C2,15N · 3-Hydroxykynurenine-13C2,15N
Identifiers & Physical Properties
| CAS No. | 2147-61-7 |
|---|---|
| Molecular formula | C10H12N2O4 |
| Average molar mass | 224.21 g/mol |
| Monoisotopic mass | 224.07970686 g/mol |
| SMILES | Nc1c(O)cccc1C(=O)CC(N)C(=O)O |
| InChIKey | VCKPUUFAIGNJHC-UHFFFAOYSA-N |
| PubChem CID | 89 |
| ChEMBL | CHEMBL442576 |
| ChEBI | CHEBI:1547 |
| EC No. | 633-645-7 |
| DTXSID | DTXSID00862009 |
Chemical & Physical Properties
| XLogP | -2.5 |
|---|---|
| Topological polar surface area | 127 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 4 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 282 |
| Melting point | 217 °C>195°C (dec.) |
| Physical Description | Solid |
| Collision Cross Section | 160.83 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field] |
| Storage conditions | 2-8°C |
| Solubility | DMSO (Slightly, Heated), Methanol (Slightly, Heated), Water (Slightly, Heated, Sonicated) |
| Physical state | Solid |
| Color | Light Yellow to Yellow |
| Stability | Hygroscopic |
| CAS DataBase Reference | 2147-61-7(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
Safety & Regulations
| GHS classification | WarningH315 (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)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | 3 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
Labelled analogue of 3-Hydroxykynurenine is a metabolite of tryptophan. s generator and a potential endogenous neurotoxin.
Uses
3-Hydroxy-DL-kynurenine is a tryptophan metabolite. Could be associated with symptoms in Parkinson''s disease.