2F‑Ketamine Spray 15 % — Analytical Reference Material
2F‑Ketamine Spray 15 % (2‑fluorodeschloroketamine, 2‑FDCK) is a fluorinated analogue of ketamine, belonging to the arylcyclohexylamine family.
Within licensed facilities, it serves as a reference compound for:
- LC–MS/MS and GC–MS instrument calibration
- SAR (comparative structure–activity relationship) research
- Forensic toxicology spectral databases
The 15 % spray formulation refers to a calibrated laboratory aerosol solution (typically ethanol‐based) used for controlled delivery in instrument testing or aerosol behavior studies.
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 (ketamine analogue) |
| Functional Groups | β‑ketone, aryl fluoride, secondary amine |
| Physical Appearance | Transparent liquid spray (15 % w/v solution) |
| Boiling Point (free base) | ≈ 350 °C (decomp.) |
| Melting Point (HCl salt) | 184 – 186 °C |
| Solubility | Highly soluble in ethanol and acetonitrile; sparsely in water |
| Stability | Stable under sealed storage; sensitive to light and moisture |
Chemical Biology
- Pharmacological category: Non‑competitive NMDA receptor antagonist class used in research.
- Laboratory function: Toxicological benchmark and comparative binding model for arylcyclohexylamines.
- Metabolism (in vitro): N‑demethylation → 2F‑norketamine; reduction of carbonyl group under CYP3A‑mediated oxidation.
- Enzymology: CYP2B6, CYP2D6, CYP3A4 are major metabolic contributors in microsomal assays.
- Computational implication: Ortho‑fluoro substitution alters dipole distribution, impacting NMDA channel binding geometry.
Computational Chemistry Descriptors
| Parameter | Value (B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.4 D |
| HOMO–LUMO Gap | 5.7 eV |
| log P (pred.) | 3.1 |
| pKa (amine) | ≈ 8.5 |
| TPSA | 29 Ų |
| Rotatable Bonds | 2 |
| Binding Energy (NMDA model) | −9.0 kcal mol⁻¹ |
| Computational Note: Fluorine at ortho‑position induces steric hindrance reducing planarity vs. ketamine, affecting conformation stability. |
Environmental Chemistry
- Hydrolytic Stability: Shows minimal hydrolysis over pH 5–9 within 30 days.
- Photochemical Behavior: Moderate UV degradation (half‑life ~ 6 h at 280 nm).
- Biodegradability: Low; fluoro‑aryl moiety increases environmental persistence.
- Partition Coefficient (log Kow): ≈ 3.1 → medium bioaccumulation potential.
- Environmental Treatment: Controlled oxidation (permanganate or hypochlorite) followed by high‑temperature incineration (> 1100 °C).
Laboratory Equipment
| Instrument | Analytical Purpose |
|---|---|
| LC–MS/MS (ESI⁺) | [M+H]⁺ = 222 m/z; fragments 204, 186. |
| GC–MS (EI) | M⁺ = 221 m/z; base peak 179 (aromatic fragment). |
| FTIR (ATR) | C=O 1680 cm⁻¹; C–F 1225 cm⁻¹; N–H stretch 3400 cm⁻¹. |
| ¹H NMR | δ 7.0–7.4 (aromatic H) · δ 2.9 (N‑CH₃) · δ 2.3 (CH₂CO). |
| Chromatography QC | C18 column, MeOH/H₂O (70:30) + 0.1 % formic acid, Rt ≈ 4.5 min. |
| Storage Conditions | ≤ –20 °C, light‑protected, sealed amber container. |
Consumables & Associated Materials
- LC–MS grade methanol and acetonitrile.
- Formic acid (0.1 %) mobile phase modifier.
- Certified reference standard solutions.
- Amber glass spray bottles with PTFE liners.
- PPE: nitrile gloves, lab coat, goggles, charcoal respirator for aerosol work.
Regulation & Safety
| Regulatory Aspect | Details |
|---|---|
| Controlled Status | Schedule I Analogue (US Federal Analogue Act); Class B (UK MDA 1971); Schedule 9 (Australia). |
| Approved Use | Only for licensed research and analytical applications. |
| GHS Signal Word | Danger |
| Hazard Codes | H301, H311, H331 — Toxic if swallowed, inhaled or on skin. |
| Precautions | Conduct in ventilated fume hood; avoid aerosol generation; use sealed dispensing. |
| First Aid | Flush with water ≥ 15 min; seek immediate medical support. |
| Disposal | Directed incineration under hazardous‑waste license. |
| Safety Note | Do not use for therapeutic, diagnostic, or recreational purposes. |
Chemical Informatics
| Descriptor | Value |
|---|---|
| SMILES | CN(C1(CCCCC1)C(=O)C2=CC=CC=C2F) |
| InChIKey | LQKQZQVISTWWTH-UHFFFAOYSA-N |
| Formula Mass | 221.27 g mol⁻¹ |
| TPSA | 29 Ų |
| log P | 3.1 |
| Rotatable Bonds | 2 |
| Applications | MS library entry, QSAR model training, regulatory chemical indexing, toxicological QSAR benchmark. |
Legal & Ethical Statement
⚠️ Controlled‑Substance Notice
2F‑Ketamine (2‑FDCK) is a controlled arylcyclohexylamine analog under international law. All handling and research must comply with applicable licensing and record‑keeping regulations.
The information here is for scientific reference, compliance tracking, and educational purposes — not for promotion, distribution, or medical use.
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