Buy 4‑Methylmethylphenidate (4‑Me‑TMP) Crystal Online — Analytical Reference (Research Use Only)
Buy 4‑Methylmethylphenidate (4‑Me‑TMP) crystal is a para‑methyl analogue of methylphenidate, designed for structure–activity relationship (SAR) research.
The compound is used within laboratories for:
- Calibration of LC–MS/MS stimulant detection methods.
- Docking studies to study para‑substitution effects on dopamine/norepinephrine transporter affinity.
- Toxicological method validation in analytical workflows.
Organic / Inorganic Chemistry – Buy 4‑Methylmethylphenidate (4‑Me‑TMP) Crystal
| Property | Details |
|---|---|
| IUPAC Name | Methyl 2‑(4‑methylphenyl)‑2‑(piperidin‑2‑yl)acetate |
| Formula | C₁₅H₂₁NO₂ |
| Molecular Weight | 247.33 g · mol⁻¹ |
| Functional Groups | Ester (C=O), tertiary amine (piperidine ring N), para‑methyl aryl group |
| Solid Form | Colorless to off‑white crystal (HCl salt commonly) |
| Melting Point (HCl) | ≈ 187–191 °C |
| Boiling Point (free base) | ≈ 360 °C (decomposes) |
| Solubility | Moderate in ethanol, chloroform, and acetone; sparingly in water |
| Crystal System | Monoclinic (predicted), face‑centered packing stabilized by H‑bonded chloride bridges |
Chemical Biology
- Pharmacological classification: Substituted phenidate stimulant.
- Mechanistic model: Reuptake inhibitor at DAT and NET membrane transporters; minor SERT affinity.
- Structure–Activity Insight: The 4‑methyl group induces steric and hydrophobic modifications that increase log P and reduce polar surface area, altering blood–brain barrier penetration predictions.
- Metabolism: Cleavage of the methyl ester to form 4‑methylritalinic acid; oxidative deamination and conjugation follow.
- Toxicological note: High‑dose exposure in in‑vitro models causes dopamine oxidation stress and mitochondrial ROS.
- Intended analytical use: Spectral reference for controlled‑stimulant isomer libraries.
Computational Chemistry
| Parameter | Theoretical Value (B3LYP / 6‑31G*) |
|---|---|
| Dipole Moment | 2.45 D |
| HOMO–LUMO Gap | ≈ 5.2 eV |
| Predicted Log P | 2.8–3.0 |
| pKa (amino group) | 8.7 – 8.9 |
| Topological Polar Surface Area (TPSA) | ≈ 38 Ų |
| Rotatable Bonds | 6 |
| Docking Energy (hDAT) | ≈ –8.9 kcal mol⁻¹ |
| Observation: Para‑methylation enhances lipophilicity and slightly increases dopamine transporter affinity predicted in QSAR models. |
Environmental Chemistry
- Hydrolysis: Stable near neutral pH; rapid ester hydrolysis under strong alkaline conditions.
- Photolysis: Produces 4‑methylbenzoic acid and piperidinol species under UV irradiation.
- Volatility: Low (vapor pressure ≈ 2 × 10⁻⁷ Pa at 25 °C).
- Soil Adsorption: Koc ≈ 350 (moderate sorption).
- Biodegradability: Partial; aromatic ring resists rapid microbial cleavage.
- Waste Advice: Treat as hazardous organic compound; incinerate at ≥ 1100 °C with scrubber filtration.
Laboratory Equipment
| Analytical Instrument | Purpose / Reference Use |
|---|---|
| LC–MS/MS | [M+H]⁺ = 248 m/z; major fragment = 84 m/z (piperidyl ion). |
| GC–MS (EI) | M⁺ = 247 m/z; diagnostic fragments 119, 84, 190 m/z. |
| FTIR | 1735 cm⁻¹ (C=O), 2928 cm⁻¹ (CH₂/CH₃ stretch), 1240 cm⁻¹ (C–O). |
| ¹H NMR (400 MHz) | δ 7.1–7.3 (aryl H), 3.8 (OCH₃), 3.6 (CH N), 2.3 (aromatic CH₃). |
| Equipment Needs | Temperature‑controlled storage, desiccator, HPLC grade solvents and vials. |
Consumables
- HPLC‑grade acetonitrile & water.
- Ammonium‑formate buffer (pH 3.0–3.5).
- Amber vials with PTFE liners.
- PTFE syringe filters (0.2 µm).
- Analytical weighing boats and pipettes with disposable tips.
- Certified nitrile gloves and respiratory mask during powder transfer.
Regulation & Safety
| Classification | Details |
|---|---|
| Controlled Status | Methylphenidate analogue — Schedule II or equivalent under Analogue Acts. |
| Permitted Use | Analytical chemistry, toxicology, forensic comparative studies only under license. |
| GHS Hazards | H301 (Toxic if swallowed) • H311 (Toxic in contact with skin) • H370 (Causes organ damage). |
| Pictograms | ☠️ ⚠️ 🌡️ |
| PPE | Lab coat, eye protection, double gloves, respirator if dust present. |
| Spill Procedure | Cover with activated carbon or vermiculite; collect in sealed container; dispose as hazardous waste. |
| Storage | ≤ –20 °C, light‑protected in controlled‑access safe. |
| First Aid | Inhalation → fresh air; eyes/skin → rinse 15 min; seek medical evaluation. |
Chemical Informatics
| Identifier | Data |
|---|---|
| SMILES | CC1CCN(CC1)C(C(=O)OC)C2=CC=C(C)C=C2 |
| InChIKey | BXAXSEBRZRMFQK‑UHFFFAOYSA‑N |
| Molecular Mass | 247.33 g · mol⁻¹ |
| TPSA | 38 Ų |
| Rotatable Bonds | 6 |
| Predicted log P | ≈ 2.9 |
| Database Utility | Used in QSAR/QSPR sets for stimulant analogue model prediction, LC–MS spectral match databases, and dock‑score training sets. |
Legal & Ethical Notice
⚠️ Controlled‑Substance Disclaimer
4‑Methylmethylphenidate is an analogue of methylphenidate and is regulated under most national drug‑control laws.
Possession or distribution without appropriate licensing violates drug regulations.
The information here is provided solely for educational, forensic, and regulatory documentation purposes.
No portion of this summary constitutes promotion or advertising of a restricted compound.
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