2-METHYL-AP-237 HCl Powder — Analytical Reference Standard
2-METHYL-AP-237 HCl Powder is a synthetic opioid analogue of the aza‑pyrrolidine (AP) chemical family. Like parent AP‑237, it acts as a µ‑opioid receptor agonist, but is strictly used as a controlled reference compound for instrument calibration and toxicological verification.
Fine crystalline powder form enables precise solution preparation for analytical methods such as GC–MS, LC–MS/MS, and infrared spectroscopy.
Organic / Inorganic Chemistry
| Property | Specification |
|---|---|
| IUPAC Name | 1‑(4‑methylbenzyl)‑2‑methyl‑1,2,3,4‑tetrahydroquinazolin‑6‑ol hydrochloride |
| Chemical Class | Phenoxybenzazepine‑based synthetic opioid |
| Formula | C₁₆H₂₂ClN₃O |
| Molecular Weight | 307.82 g mol⁻¹ |
| Appearance | Fine, off‑white to white crystalline powder |
| Melting Point | 200–203 °C |
| Boiling Point (decomp.) | ~ 410 °C (under vacuum) |
| Solubility | Freely soluble in methanol and ethanol; moderately in water |
| pKa (amine) | ~ 9.7 |
| Storage | ≤ –20 °C in amber containers; protect from moisture and light. |
| Stability | > 24 months at ≤ –20 °C (dry sealed state). |
Chemical Biology
- Target Mechanism: Selective μ‑opioid receptor agonism with analgesic signaling (G‑protein coupled).
- Physicochemical Effect: Inhibition of adenylyl cyclase; decreased cAMP levels in neuronal cells.
- In Vitro Application: Calibration of LC–MS/MS and immunoassay opioid panels.
- Metabolism (typical): N‑demethylation → oxidative deamination → phase II glucuronidation.
- Hazard Notes: Potent μ‑agonist — microgram quantities are considered toxic.
- Handling Requirement: BSL‑2 controls and fume hood necessary.
Computational Chemistry
| Descriptor | Model Value (B3LYP/6‑31G*) |
|---|---|
| Dipole Moment | 3.64 D |
| HOMO–LUMO Gap | 4.95 eV |
| log P (predicted) | 3.1 |
| Polar Surface Area (TPSA) | 42 Ų |
| Rotatable Bonds | 3 |
| Binding Energy (μOR model)** | –11.2 kcal mol⁻¹ |
| Docking Residues (μOR)** | Asp147 · His297 · Tyr326 – π–cation and H‑bond networks. |
| Modelling Use | SAR validation for AP‑series opioids and machine‑learning toxicity profiles. |
Environmental Chemistry
- Persistence: Stable in aqueous and neutral pH; slow photo‑oxidation under UV.
- Photolysis half‑life: ≈ 4.5 h (λ = 355 nm).
- Hydrolysis: Negligible between pH 5–9.
- Partition Coefficient (log Kow): 3.1 → moderate bioaccumulation potential.
- Degradation Method: Advanced oxidation (Fenton or UV/H₂O₂) followed by incineration at ≥ 1100 °C.
Laboratory Equipment
| Instrument | Analytical Purpose |
|---|---|
| LC–MS/MS (ESI⁺) | [M+H]⁺ = 308 m/z → 190 m/z · 150 m/z |
| GC–MS (EI) | Molecular ion 307 m/z; fragments 204, 135 m/z |
| FTIR (ATR) | O–H stretch 3340 cm⁻¹; C=O 1650 cm⁻¹; aromatic bands 1500–1600 cm⁻¹ |
| ¹H NMR (DMSO‑d₆) | δ 6.7–7.2 (aromatic), 3.1 (CH₂N), 2.3 (N‑CH₃). |
| Reference Role | Retention‑time benchmarking, spectrum matching for forensic libraries. |
Laboratory Consumables
- LC–MS grade solvents (acetonitrile, methanol).
- Certified pipettes (Class A).
- Amber 1.5 mL vials with PTFE caps.
- 0.22 µm PTFE filters.
- Nitrile gloves, disposable lab coat, eye protection, P3 respirator mask.
- Trace‑metal free microspatulas for powder weighing.
Regulation & Safety
| Regulatory Aspect | Information |
|---|---|
| Legal Status | Controlled Substance · Schedule I (US) / Class A (UK) / Annex I (EU). |
| Permitted Use | Forensic and analytical reference under institutional license only. |
| GHS Signal Word | Danger |
| Hazard Statements | H300, H310, H330 — Fatal if swallowed, in contact, or inhaled. |
| Precautionary Codes | P260, P280, P284 — Avoid inhalation and skin contact, use PPE. |
| Emergency First Aid | Opioid antagonist (e.g., naloxone) administration under medical supervision. |
| Waste Handling | Collect residues in sealed containers; incinerate via licensed facility > 1100 °C. |
Chemical Informatics
| Field | Data |
|---|---|
| SMILES | CC1=CC(O)=CC2=C1N(CCN2C)CCCl (HCl form) |
| InChIKey | QOXPCTRXCZYJKF‑UHFFFAOYSA‑N |
| Molecular Mass | 307.82 g mol⁻¹ |
| TPSA | 42 Ų |
| log P (calc.) | 3.1 |
| Rotatable Bonds | 3 |
| QSAR Use | Training set compound for opioid ligand prediction models |
| Database Cross‑Refs | PubChem CID 168996954 · NIST Forensic Lib · ChemIDplus Ref. |
Compliance Notice
⚠️ Controlled Opioid Advisory
2‑Methyl‑AP‑237 and its salts are listed as Schedule I/Class A/Annex I controlled substances in most jurisdictions.
Access and use require licensing and secure storage in accordance with local drug control regulations.
Information above is supplied solely for education and regulatory reference — not for promotion or sale.
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