Buy 3‑HO‑PCE Powder Online — Analytical Reference Material
Buy 3‑HO‑PCE powder is a hydroxylated analog of eticyclidine (PCE), part of the arylcyclohexylamine family.
It is studied to understand NMDA receptor antagonism, receptor specificity, and to support forensic identification of arylcyclohexylamine substances in toxicological samples.
Organic / Inorganic Chemistry
| Property | Information |
|---|---|
| IUPAC Name | N‑Ethyl‑1‑(3‑hydroxyphenyl)cyclohexan‑1‑amine |
| Molecular Formula | C₁₄H₂₁NO |
| Molecular Weight | 219.33 g mol⁻¹ |
| Chemical Family | Arylcyclohexylamine derivative |
| Functional Groups | Phenolic (–OH), secondary amine (–NH–), cyclohexyl bridging group |
| Physical Form | White to off‑white crystalline powder (usually as HCl salt) |
| Melting Point (HCl) | ≈ 210 – 214 °C |
| Solubility | Slightly soluble in water, freely soluble in methanol and ethanol |
| Stability | Stable under dry, dark conditions; phenol group oxidizes slowly in air. |
Chemical Biology
- Pharmacological Class: Arylcyclohexylamine NMDA receptor antagonist with reported µ‑opioid receptor partial activity.
- Research Applications: Forensic standard for LC–MS identification and structure‑activity relationship (SAR) studies of arylcyclohexylamines.
- Metabolism (in vitro): O‑glucuronidation, N‑deethylation, and aromatic hydroxylation.
- SAR Context: 3‑position hydroxylation modifies hydrogen‑bonding potential and impacts receptor binding versus PCE and PCP analogs.
Computational Chemistry
| Descriptor | Predicted Value (B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.16 D |
| HOMO–LUMO Gap | 6.1 eV |
| log P (pred.) | 3.3 |
| pKa (amine) | 10.2 |
| pKa (phenol) | ~9.6 |
| TPSA (Ų) | 38 |
| Rotatable Bonds | 3 |
| Docking (E₍NMDA₎) | ≈ –9.6 kcal mol⁻¹ |
| Interpretation: Hydroxyl functionality enhances polar surface area and reduces lipophilicity relative to PCE. |
Environmental Chemistry
- Hydrolysis: Stable under neutral pH conditions.
- Photodegradation: Phenol moiety susceptible to oxidation under UV light forming quinonoid products.
- Biodegradation: Moderate in aerated systems via phase I oxidation.
- Bioaccumulation Potential: Low to medium (log Kow ≈ 3.3).
- Waste Disposal: Preferred incineration > 1100 °C; avoid aqueous release.
Laboratory Equipment
| Instrument | Analytical Use |
|---|---|
| LC–MS/MS | [M+H]⁺ = 220 m/z; main fragment = 202 m/z (loss of H₂O). |
| GC–MS (EI) | Base peak ≈ 86 m/z (ethylamine fragment); parent ≈ 219 m/z. |
| FTIR (ATR) | O–H stretch ≈ 3360 cm⁻¹; C–N ≈ 1110 cm⁻¹; C–H aromatic ≈ 3030 cm⁻¹. |
| ¹H NMR (400 MHz) | δ 7.0 (Ar H), 3.0 (NCH₂), 1.5–2.0 (C₆H₁₁ H). |
| Storage | –20 °C in tightly sealed amber container under N₂ atmosphere. |
Consumables
- LC‑MS‑grade solvents (methanol, acetonitrile).
- Dilution buffers with 0.1 % formic acid for HPLC use.
- Amber autosampler vials with PTFE/silicone caps.
- Disposable micro‑spatulas and weigh boats for precise handling.
- Standard lab PPE (gloves, goggles, lab coat).
Regulation & Safety
| Aspect | Information |
|---|---|
| Controlled Status | Schedule I (DEA US), Class A (UK MDA 1971), Schedule 9 (Australia). |
| Permitted Use | Licensed analytical and toxicological research only. |
| GHS Signal Word | Danger |
| Hazard Statements | H301: Toxic if swallowed • H331: Toxic if inhaled • H311: Toxic in contact with skin. |
| Precautionary Measures | Handle in fume hood • Wear appropriate PPE • Avoid aerosols and dust. |
| Emergency Measures | Flush affected area with water ≥ 15 min; seek medical assistance. |
| Waste Instruction | Send to licensed hazardous chemical destruction facility. |
Chemical Informatics
| Field | Data |
|---|---|
| SMILES | CCN(C1(CCCCC1)C2=CC(=CC=C2)O) |
| InChIKey | BVWPXXNHNVLZSD‑UHFFFAOYSA‑N |
| Molecular Weight | 219.33 g mol⁻¹ |
| TPSA | 38 Ų |
| log P | 3.3 |
| Rotatable Bonds | 3 |
| CAS Number | Unassigned for hydroxylated analogue (related: 6740‑88‑1 for PCE). |
| Applications | Forensic reference, LC–MS library entry, SAR modelling set. |
Legal & Ethical Notice
⚠️ Controlled‑Substance Compliance Statement
3‑Hydroxyeticyclidine (3‑HO‑PCE) is a Schedule I/Class A controlled arylcyclohexylamine.
Handling or distribution is prohibited except under explicit licensure for analytical research.
The following material is provided only for regulatory and educational purposes — not for promotional use.
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