2‑Methyl‑AP‑237 HCl Pellets 20mg — Analytical Reference Material
2‑Methyl‑AP‑237 HCl (2‑methyl‑7‑methyl‑1,2,3,4,5,6‑hexahydroazepino[4,3‑b]indole hydrochloride) is a synthetic opioid analogue structurally related to AP‑237.
It acts as a μ‑opioid receptor agonist and is used exclusively as a forensic and toxicological reference standard for analytical detection and assay calibration.
The 20 mg pellet form simplifies gravimetric reference dosing in pharmacological and forensic laboratories.
Organic / Inorganic Chemistry
| Parameter | Details |
|---|---|
| IUPAC Name | 1‑(4‑methylbenzyl)‑2‑methyl‑1,2,3,4‑tetrahydroquinazolin‑6‑ol hydrochloride |
| Synonym / Code | 2‑Methyl‑AP‑237 HCl · 2‑Methyl‑benzazepinone opioid |
| Molecular Formula | C₁₆H₂₂ClN₃O |
| Molecular Mass | 307.82 g mol⁻¹ |
| Chemical Class | 4‑anilidopiperidine‑like synthetic opioid |
| Functional Groups | Phenol · Amine · Amide · Aromatic ring |
| Appearance | White to off‑white pressed microcrystalline pellets |
| Melting Point (HCl form) | ≈ 201 °C |
| Solubility | Freely soluble in methanol and ethanol; moderate in water |
| Storage | –20 °C under dry, light‑free conditions |
| Assay (Purity) | ≥ 99 % (by HPLC, 210 nm UV detection) |
| Inorganic Content | Chloride counter‑ion; trace metals < 0.001 % |
Chemical Biology
- Pharmacological Profile: Potent μ‑opioid receptor agonist with moderate δ‑activity.
- Laboratory Use: Reference compound for confirmatory assays in opioid screening panels.
- In Vitro Mechanisms: G‑protein coupled receptor activation (Gi/o), adenylate cyclase inhibition.
- Metabolic Transformation: N‑demethylation → oxidation → glucuronidation → renal excretion products.
- Toxicology: Severe respiratory depression risk; standard BSL‑2 controls required for handling.
Computational Chemistry
| Descriptor | B3LYP / 6‑31G* Output |
|---|---|
| Dipole Moment | 3.6 Debye |
| HOMO–LUMO Gap | 4.97 eV |
| Predicted log P | 3.1 |
| Amine pKa | ≈ 9.7 |
| TPSA | 42 Ų |
| Rotatable Bonds | 3 |
| μ‑Receptor Binding Energy (model)** | –11.2 kcal mol⁻¹ |
| Computational Use** | Docking validation and SAR modelling in opioid ligand libraries |
Environmental Chemistry
- Fate: Stable in neutral aqueous conditions; oxidation under UV light.
- Photolytic Half‑Life: ~ 4.5 h (λ = 355 nm).
- Partition Coefficient (log Kow): 3.1 → moderate bioaccumulation potential.
- Soil Adsorption: Koc ≈ 600 · Limited mobility through sediment.
- Biodegradability: Poor; requires advanced oxidation for degradation.
- Waste Treatment: Fenton oxidation pre‑step followed by high‑temperature incineration ≥ 1100 °C.
Laboratory Equipment
| Instrument | Usage |
|---|---|
| GC–MS (EI) | Base peak 204 m/z; molecular ion 307 m/z |
| LC–MS/MS (ESI⁺) | [M + H]⁺ = 308 m/z → fragments 190 and 150 m/z |
| FTIR (ATR) | O–H stretch 3340 cm⁻¹; Amide C=O 1650 cm⁻¹; Aromatic bands 1500–1600 cm⁻¹ |
| ¹H NMR (DMSO‑d₆) | δ 6.7–7.2 (aromatic), 3.0–3.6 (methylene), 2.3 (N‑CH₃) |
| HPLC Method | C18 column; Acetonitrile/0.1 % formic acid (55:45); Rt ≈ 5.2 min. |
Laboratory Consumables
- LC–MS grade acetonitrile, methanol, water.
- PTFE vials and caps to prevent adsorption.
- 0.22 µm filters (pre‑injection).
- Analytical microbalance (± 0.01 mg) for pellet mass checking.
- PPE: nitrile gloves, lab coat, sealed goggles, P3 mask or fume hood use.
Regulation & Safety
| Category | Details |
|---|---|
| Legal Status | Controlled Substance (Schedule I US · Class A UK · Annex I EU). |
| Authorized Use | Licensed forensic and toxicological research only. |
| GHS Signal Word | Danger |
| Hazard Statements | H300, H310, H330 — Fatal if swallowed, in contact, or inhaled. |
| Precautionary | P260, P280, P284 — Avoid breathing dust · Wear PPE · Handle in fume hood. |
| Storage Class (TRGS 510) | 6.1B (Toxic Solids). |
| Emergency Action | Universal antidote procedures; contact toxicology center; opioid antagonists for human exposure incidents. |
| Waste Disposal | High‑temperature incineration via licensed hazardous‑waste facility. |
Chemical Informatics
| Field | Value |
|---|---|
| SMILES | CC1=CC(O)=CC2=C1N(CCN2C)CCCl (HCl salt form) |
| InChIKey | QOXPCTRXCZYJKF-UHFFFAOYSA-N |
| Molecular Weight | 307.82 g mol⁻¹ |
| TPSA | 42 Ų |
| Log P | 3.1 |
| Rotatable Bonds | 3 |
| QSAR Relevance | Used in training sets for μ‑opioid ligand prediction models |
| Cross‑References | PubChem CID ≈ 168996954 · NIST Forensic Library |
Compliance Notice
⚠️ Controlled‑Substance Advisory
2‑Methyl‑AP‑237 and its salts (HCl form) are regulated as synthetic opioids under the UN Convention on Psychotropic Substances and local drug laws.
Possession, distribution, or use requires specific licenses issued to accredited laboratories.
This information is provided for education, forensic science, and regulatory record‑keeping only, not for promotion or sale.
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