3‑Fluoro‑α‑Pyrrolidinovalerophenone – Buy 3F‑a‑PVP Crystals Online — Analytical Reference Standard
Buy 3F‑a‑PVP crystals (3‑fluoro‑1‑phenyl‑2‑(pyrrolidin‑1‑yl)‑1‑pentan‑1‑one) is a fluorinated pyrrolidinophenone that belongs to the synthetic cathinone class.
It serves as a forensic analytical reference used in comparative spectroscopy, chromatographic retention analysis, and computational investigations of halogen substitution effects on stimulant structure‑activity relationships.
Organic / Inorganic Chemistry
| Property | Information |
|---|---|
| IUPAC Name | 1‑(3‑fluorophenyl)‑2‑(pyrrolidin‑1‑yl)‑1‑pentan‑1‑one |
| Molecular Formula | C₁₅H₂₀FNO |
| Molecular Weight | 249.32 g · mol⁻¹ |
| Chemical Class | Pyrrolidinophenone (β‑keto amine derivative) |
| Functional Groups | Ketone (C=O), secondary amine (pyrrolidine ring), aryl fluoride |
| Appearance | Colorless to off‑white microcrystalline solid |
| Melting Point | ≈ 96 – 99 °C |
| Solubility | Soluble in polar solvents (ethanol, methanol, acetonitrile); slightly soluble in water |
| Stability | Stable when dry; subject to photo‑oxidation by UV light or moisture |
Chemical Biology
- Chemical Nature: Halogenated α‑pyrrolidinophenone, analogous to α‑PVP and mephedrone.
- Biological use: Analytical reference material for dopamine and norepinephrine transporter affinity models.
- Mechanism of interest: Monoamine reuptake inhibition (DAT/NET).
- Fluoro substitution effect: Slight increase in lipophilicity and DAT affinity relative to non‑halogenated α‑PVP.
- Metabolic pathways (in vitro): β‑ketone reduction, pyrrolidine ring hydroxylation, fluorophenyl oxidation.
- Applications: Precision standard for LC–MS method setups and pharmacokinetic enzyme assays under authorization.
Computational Chemistry
| Parameter | Predicted Value (DFT B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.4 D |
| HOMO–LUMO Gap | 5.9 eV |
| log P (pred.) | 3.3 ± 0.2 |
| pKa (amine) | 10.1 |
| TPSA | 32 Ų |
| Rotatable Bonds | 5 |
| Docking Energy (DAT model) | ≈ –10.4 kcal · mol⁻¹ |
| Computational Insight: Fluoro substitution boosts π‑stack stability and dipolar interaction within transporter binding pocket. |
Environmental Chemistry
- Hydrolysis: Slow under neutral conditions; degradation accelerates in acidic or oxidative media.
- Photodegradation: Produces fluorophenolic and pyrrolidone by‑products.
- Biodegradability: Low‑to‑moderate (microbial attack limited by fluoro ring).
- Bioaccumulation Potential: Moderate (log Kow ≈ 3.3).
- Environmental Hazard: Persistent organic compound risk; must be disposed of via licensed chemical waste destruction.
Laboratory Equipment
| Instrument | Analytical Purpose |
|---|---|
| GC–MS (EI) | M⁺ = 247 m/z; dominant ions: 84 (pyrrolidinyl), 105 (benzoyl fragment). |
| LC–MS/MS | [M+H]⁺ = 250 m/z; major fragment → 188 m/z. |
| FTIR (ATR) | C=O stretch ≈ 1685 cm⁻¹; C–F ≈ 1115 cm⁻¹; N–H ≈ 3380 cm⁻¹. |
| ¹H NMR (400 MHz) | δ 7.3 (Ar–H), 4.2 (α‑CH), 2.0 (pyrrolidinyl CH₂), 1.1 (CH₃). |
| Storage | Dry, below –20 °C, in amber sealed container under nitrogen. |
Consumables
- LC‑MS grade methanol, acetonitrile, and formic acid.
- Amber autosampler vials / PTFE caps.
- Certified pipette tips, crystallyne sample weigh boats, glass syringes.
- Fume hood filters rated for amine vapors.
- PPE: lab coat, FFP2 respirator, nitrile gloves, protective eyewear.
Regulation & Safety
| Aspect | Information |
|---|---|
| Controlled Status | Schedule I (US Control), Class B (UK); prohibited in EU and UN analog lists. |
| Permitted Usage | Forensic or toxicological research under license only. |
| GHS Signal Word | Danger |
| Hazard Statements | H301: Toxic if swallowed; H315: Causes skin irritation; H351: Suspected of causing cancer. |
| Handling | Work in ventilated hood; avoid dust and aerosols; document all transfers per regulatory chain‑of‑custody. |
| Spill Response | Absorb on inert material (vermiculite) → dispose as hazardous organic amine waste. |
Chemical Informatics
| Field | Details |
|---|---|
| SMILES | CCCC(N1CCCC1)C(=O)C2=CC(=CC=C2)F |
| InChIKey | PCXPOEPNOXGRFY‑UHFFFAOYSA‑N |
| Molecular Weight | 249.32 g · mol⁻¹ |
| TPSA | 32 Ų |
| log P | 3.3 (pred.) |
| Rotatable Bonds | 5 |
| CAS Number (reference) | 1354631‑45‑0 |
| Applications | Forensic mass spectral databases, SAR comparative modelling, QSAR validation. |
Legal & Ethical Notice
⚠️ Controlled‑Substance Statement
3F‑a‑PVP is classified as a psychoactive stimulant analog and falls under Schedule I or equivalent regulations in most jurisdictions.
Possession, handling, or analysis requires explicit government authorization and secure record‑keeping.
The information here is for scientific and regulatory reference only, not for promotion or human use.
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