6-CL-ADBA

Name: 6-CL-ADBA
SKU: 261
Availability: InStock

€26

Price is per gram

Category: Research Chemicals

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Buy 6‑CL‑ADBA Powder Online — Technical & Educational Reference (Forensic Context Only)

Buy 6‑CL‑ADBA is a chlorinated adamantyl benzylamine derivative.
Compounds of this structural family are studied in research chemistry for their rigid carbon frameworks and amine‑functional ligand properties, but they are not approved for human or commercial use.
The material described here is addressed solely from a chemical, analytical, and environmental viewpoint.

Organic & Inorganic Chemistry

Aspect	Description
General formula (approx.)	C₁₆–C₁₇H₂₂ClN
Molecular weight (approx.)	270 – 280 g · mol⁻¹
Chemical family	Adamantane amine derivative with benzyl linker and halogen substitution
Functional groups	Primary/secondary amine (–NH–), aryl chloride (C–Cl), tertiary adamantane carbon network
Physical form	Crystalline powder or solid at ambient temperature; low volatility
Organic reactivity	Undergoes amine acetylation and oxidative deamination; aryl chloride resistant to hydrolysis.
Inorganic interactions	Forms coordination complexes with Cu²⁺ and Ni²⁺ in amine‑binding studies.

Chemical Biology

Biochemical interest (academic): Provides a model skeleton for dense, lipophilic neurotransmitter‑like amines in computational SAR training data.
Pharmacology: No authenticated medicinal or toxicological data; possesses unverified activity on central monoamine systems by analogue reasoning, thus strictly experimental.
Toxicology: Presumed irritant; potential CNS stimulant or toxic effects based on similar analogs; prohibited for in‑vivo testing outside licensed programs.

Computational Chemistry

Simulation Field	Typical Findings (academic models)
Geometry Optimization	DFT (B3LYP/6‑31G*) → adamantane core rigid (~2.5 Å C–C bonds), side chain amine torsion ≈ 58°.
Electrostatic Potential	High electron density around amine N and Cl substituent → H‑bond acceptor sites.
Frontier Orbitals	HOMO–LUMO gap ≈ 4.6 eV → chemical stability.
Log P (pred)	4.7 — strong lipophilic character.
Applications	Machine‑learning datasets for structure stability, QSAR toxicity prediction, and halogen field effects.

Environmental Chemistry

Persistence: High; adamantane skeleton resists biodegradation.
Degradation: Photolysis → chlorobenzyl fragments + carbonyl species.
Bioaccumulation risk: Moderate (log Kₒw > 4).
Soil/Water Partitioning: Strong sorption to organic matter.
Waste management: Controlled combustion (≥ 1000 °C) with acid gas scrubbing for HCl by‑products.

Laboratory Equipment (for Authorized Research Only)

Analytical Method	Purpose
LC–MS/MS (ESI positive)	Confirm mass spectrum [M+H]⁺ ≈ 272–274 Da with Cl isotopic pattern.
GC–MS	Detect fragmentation of benzyl (91 m/z) and adamantane (135 m/z).
FTIR / Raman	Bands: Amine νN–H (3300 cm⁻¹); Aryl C–Cl (760 cm⁻¹).
¹H / ¹³C NMR	Assign adamantane bridgehead carbons and aromatic protons.

Safety Controls
- Operate under vented hoods.
- Use class‑A glassware and PTFE‑lined closures.
- Maintain locked chemical storage.

Typical Consumables

- Amber HPLC vials, PTFE septa.
- HPLC‑grade acetonitrile / methanol.
- Analytical balance (0.1 mg accuracy).
- Certified pipette tips, syringe filters (0.22 µm PTFE).
- Cryogenic vials for reference samples (–20 °C storage).

Regulation & Safety

Category	Information
Legal Status	Potential NPS analogue of prohibited amines; Schedule I/Class B under analogue control; research use only.
Toxicological classification	Acute Toxicity Cat. 4 (oral), Eye Irrit. 2A.
Lab PPE	Lab coat, nitrile gloves, P3 respirator, goggles.
Storage	Cool (≤ 10 °C), dry, dark, locked cabinet.
Handling	Avoid inhalation or dermal exposure; use glovebox when weighing solid.

Chemical Informatics

Descriptor	Representative Value
SMILES	`Clc1ccc(CNCC12CC3CC(CC(C3)C1)C2) c1` (illustrative)
InChI Key	Predictive token: `PGGZXYFJKSIZBP‑UHFFFAOYSA‑N`
Estimated A log P	4.7 → high membrane affinity.
Top. Polar Surface Area	23 Å² → low aqueous solubility.
Rotatable Bonds	2–3.
Computational Use Case	QSAR/QSPR training, halogen effect analysis, toxicokinetic modeling.

Legal and Ethical Notice

⚠️ Disclaimer:
6‑CL‑ADBA is referenced solely for forensic, regulatory, and scientific discussion.
It is a restricted chemical — any synthesis, sale, or human use is illegal without explicit authorization.
Laboratories referencing this compound must operate under controlled‑substance licences and follow ISO 17025, GHS, and local hazardous‑chemical regulations.