2F‑Ketamine Spray 25 % — Analytical Reference Material
2F‑Ketamine Spray 25 % (2‑fluorodeschloroketamine, 2‑FDCK) is a fluorinated arylcyclohexanone analogue of ketamine.
It is primarily employed under license for analytical method development, forensic toxicology calibration, and comparative metabolic profiling of arylcyclohexylamine derivatives.
The 25 % spray formulation is used in quality‑controlled research environments for precision spray dispensing tests involving aerosol distribution and mass spectrometry validation.
Organic / Inorganic Chemistry
| Property | Information |
|---|---|
| IUPAC Name | 2‑(2‑fluorophenyl)‑2‑(methylamino)cyclohexan‑1‑one |
| Molecular Formula | C₁₃H₁₆FNO |
| Molecular Weight | 221.27 g mol⁻¹ |
| Chemical Class | Arylcyclohexylamine derivative of ketamine |
| Functional Groups | Aryl fluoride, ketone, secondary amine |
| Physical Form | Clear or slightly turbid liquid solution (25 % w/v in ethanol or saline) |
| Melting Point (HCl salt) | ≈ 184 – 186 °C |
| Boiling Point (free base) | ≈ 350 °C (decomposes) |
| Solubility | High in polar organic solvents (methanol, ethanol, acetonitrile) · Low in non‑polar media |
| Stability | Stable when sealed; light and moisture sensitive in open conditions. |
Chemical Biology
- Pharmacological Category: NMDA receptor antagonist class of arylcyclohexylamines.
- Intended Research Use: Comparative studies on structure‑activity relationship (SAR) and analytical toxicology profiling.
- In Vitro Studies: Shows reduced N‑demethylation compared to ketamine due to fluorine substitution; experimental metabolite 2F‑norketamine noted in CYP3A metabolomic assays.
- Protein Interactions: Model ligand for computational binding studies on glutamatergic ion channels.
- Bio‑Safety Handling: Treat as a controlled dissociative agent with neuro‑modulatory activity analogous to ketamine.
Computational Chemistry
| Descriptor | Value (B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.45 D |
| HOMO–LUMO Gap | 5.7 eV |
| log P (pred.) | 3.1 |
| pKa (amine) | ≈ 8.5 |
| Topological Polar Surface Area (TPSA) | 29 Ų |
| Rotatable Bonds | 2 |
| Predicted Binding Energy (NMDA channel) | ≈ –9.1 kcal mol⁻¹ |
| Computational Comment: The ortho‑fluoro group induces a steric twist reducing planarity vs ketamine, affecting binding orientation in protein‑ligand simulations. |
Environmental Chemistry
- Hydrolytic Stability: High resistance to hydrolysis at pH 5–9; slow decomposition under alkaline conditions.
- Photodegradation: Moderate; fluorine substitution slows UV decay.
- Bioaccumulation Potential: Medium (log Kow ≈ 3.1).
- Degradability: Low; expected persistence in soil and water.
- Environmental Disposal: Neutralize chemically (e.g., oxidative treatment) then incinerate > 1100 °C.
Laboratory Equipment
| Instrument | Analytical Application |
|---|---|
| LC–MS/MS (ESI+) | [M+H]⁺ = 222 m/z · major fragments: 204 (–H₂O), 186 (demethylated). |
| GC–MS (EI) | M⁺ = 221 m/z · base peak 179 m/z (aromatic fragment). |
| FTIR (ATR) | C=O stretch 1680 cm⁻¹ · C–F stretch 1230 cm⁻¹ · N–H bend 3500 cm⁻¹. |
| ¹H NMR (CDCl₃) | δ 7.0–7.4 (aromatic) · 2.9 (methylamine) · 2.3 (CH₂‑CO). |
| Chromatography QC | C18 column · MeOH/H₂O (70:30 + 0.1 % formic acid) · Retention time ≈ 4.5 min. |
| Storage Condition: Keep sealed ≤ –20 °C, protected from light and moisture. |
Consumables & Support Materials
- LC–MS grade methanol / acetonitrile / formic acid.
- Volumetric spray flasks and certified micropumps.
- Amber storage bottles (PTFE lined).
- Desiccant packs for humidity control.
- Full PPE (P3 mask, nitrile gloves, lab coat, safety goggles).
Regulation & Safety
| Category | Guidance |
|---|---|
| Controlled Status | Schedule I analogue (US Federal Analogue Act) · Class B (UK MDA 1971) · Schedule 9 (Australia). |
| Intended Use | Research and analytical work under licensed approval only. |
| GHS Signal Word | Danger |
| Hazard Statements | H301, H311, H331 – Toxic if swallowed, in contact with skin or inhaled. |
| Precautionary Measures | Work in fume hood · Avoid aerosol formation · Use sealed dispensing systems. |
| First Aid | Flush contaminated areas ≥ 15 minutes; seek immediate medical attention. |
| Waste Disposal | Chemical neutralization followed by licensed incineration. |
Chemical Informatics
| Descriptor | Data |
|---|---|
| SMILES | CN(C1(CCCCC1)C(=O)C2=CC=CC=C2F) |
| InChIKey | LQKQZQVISTWWTH‑UHFFFAOYSA‑N |
| TPSA | 29 Ų |
| Rotatable Bonds | 2 |
| **log P ** | 3.1 |
| Molecular Mass | 221.27 g mol⁻¹ |
| Applications | Toxicology databases, MS reference libraries, QSAR & ADMET dataset entries. |
Legal & Ethical Statement
⚠️ Controlled‑Substance Notice
2F‑Ketamine is regulated as a dissociative arylcyclohexylamine analogue.
Handling requires appropriate government authorization and record‑keeping under controlled substance regulations.
This information is provided for scientific documentation, regulatory compliance, and educational reference, not promotion or sale.
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