5‑Bromo‑ADB‑INACA — Forensic & Regulatory Technical Summary
5‑Bromo‑ADB‑INACA powder (commonly abbreviated 5BR‑ADB‑INACA) is a synthetic indazole‑3‑carboxamide cannabinoid.
It belongs to the third‑generation synthetic cannabinoid receptor agonists (SCRAs) first reported in analytical toxicology around 2020.
All sample forms (e.g., “powder”, “plant material”, “e‑liquid”) are subject to strict forensic handling under Schedule I/Class A regulations. 5‑Bromo‑ADB‑INACA
Organic / Inorganic Chemistry
| Property | Description |
|---|---|
| IUPAC name | N‑(1‑amino‑3,3‑dimethyl‑1‑oxobutan‑2‑yl)‑1‑(5‑bromo‑3‑methyl‑1‑(cyclohexylmethyl)‑1H‑indazole‑3‑carbonyl)‑L‑isoleucinamide |
| Molecular formula | C₂₆H₃₆BrN₃O₃ |
| Molar mass | ≈ 534.49 g·mol⁻¹ |
| Functional groups | Amide (C=O–NH–), indazole aromatic heterocycle, alkyl chains, halogen (Br). |
| Physical form | Off‑white to pale‑beige powder (crystalline solid). |
| Solubility | Organic solvents (CH₃CN, CHCl₃, methanol); low water solubility. |
| Stability | Degrades under UV light and acidic conditions forming demethylated/oxidized products. |
Chemical Biology
- Mechanistic interest: Full agonist activity at CB₁/CB₂ receptors in in‑vitro models.
- Biomedical status: No approved therapeutic use.
- Metabolism: Phase I hydroxylation (alkyl side‑chains), N‑dealkylation, amide hydrolysis; Phase II conjugation.
- Toxicology: Associated with severe CNS depression, seizures, bradycardia, and acute renal injury in reported cases — data derivative from related synthetic cannabinoids.
- Forensic relevance: Detected in biological specimens and confiscated materials through 2022‑2024.
Computational Chemistry
| Descriptor | Approximate/Typical Value |
|---|---|
| Geometry optimization | Indazole ring planar; CB₁ binding site pose ≈ π‑stacking with Phe200 and Trp356 (residue IDs per cryogenic CB₁ model). |
| HOMO–LUMO gap | ≈ 4.0 eV → relatively stable under ambient conditions. |
| Dipole moment | 3.1 D (based on B3LYP/6‑31G* calculation). |
| log P (predicted) | ≈ 6.0 → highly lipophilic compound. |
| Molecular volume | ≈ 640 ų. |
| In silico use | Molecular docking benchmark for CB₁ agonists; QSAR/QSPR comparative studies. |
Environmental Chemistry
- Persistence: High hydrophobicity resists biodegradation and promotes adsorption to soil/sediments.
- Degradation pathways: Photo‑oxidative debromination, amide cleavage → indazole carboxylic acids.
- Ecotoxicity data: Limited; predicted acute risk to aquatic organisms (µg·L⁻¹ range).
- Waste management: Handle as toxic organic; incinerate ≥ 1100 °C with acid gas scrubbing.
Laboratory Equipment (for Licensed Analysis)
| Instrument | Analytical Purpose |
|---|---|
| LC‑QTOF‑MS | High‑resolution exact‑mass profiling [M+H]⁺ = 535.206. |
| GC‑MS (EI) | Fragment ions m/z 144, 264, 382 (pattern with Br isotopologues). |
| FTIR | Amide C=O ~1655 cm⁻¹; C–Br ~560 cm⁻¹; N–H stretch ~3300 cm⁻¹. |
| NMR (¹H/¹³C) | Characteristic indazole aromatics 7.1–7.9 ppm; alkyl 0.9 ppm triplet. |
| UV–Vis | λ_max ≈ 280 nm aromatic absorption. |
Facility requirements:
Controlled‑substance storage safe, Class II fume hood, calibrated pipettes and balances (0.1 mg precision).
Consumables
- HPLC‑grade methanol / acetonitrile + 0.1 % formic acid.
- Amber autosampler vials (PTFE septa) to minimize UV degradation.
- PTFE filters (0.22 µm).
- Calibrated glassware and polypropylene tips for organic residues.
- Certified reference standards (handled at ng–µg levels in licensed labs).
Regulation & Safety
| Classification | Details |
|---|---|
| Controlled status | Schedule I (US DEA temporary placement as SCA analogue); Class A (UK); EU Annexed substance under EMCDDA. |
| Permitted use | Forensic and tox‑screening research in licensed institutions only. |
| GHS Hazards | H301 (Toxic if swallowed), H331 (Toxic if inhaled), H315 (Irritant). |
| PPE | Lab coat, nitrile gloves, respiratory mask (P3 filter), safety glasses. |
| Storage | ≤ –20 °C in dark locked freezer, separate from volatile solvents. |
| Disposal | Licensed hazardous‑waste incineration with documented chain‑of‑custody. |
Chemical Informatics
| Descriptor | Representative Value |
|---|---|
| Canonical SMILES | CC1=NN(C(C)=C1CBr)C(=O)NC(C(C)(C)C)C(=O)NC(C(C)C)N (approximate summary — halogenated indazole amide motif) |
| InChIKey | TBD (available in forensic spectral databases) |
| Molecular weight | 534.49 g mol⁻¹ |
| log P (pred) | ~6.0 (high hydrophobicity). |
| TPSA | ≈ 80 Ų. |
| Rotatable bonds | 11. |
| Applications | Spectral library matching (MassBank, NIST forensic supplement), computational toxicology training. |
Ethical and Legal Notice
⚠️ Controlled‑Substance Warning
5BR‑ADB‑INACA and any structural isomer or salt is classified as a prohibited synthetic cannabinoid.
Any attempt to manufacture, sell, or administer it outside government‑approved research is a criminal offence.
This summary exists purely for scientific, forensic, and environmental health documentation.
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