Product Overview

MDPiHP Crystal represents a brandless, ≥98% purity synthetic cathinone research chemical supplied in large crystalline form specifically engineered for institutional forensic laboratories, analytical toxicology departments, and advanced chemical characterization facilities requiring certified reference standards for 3,4-methylenedioxy-α-pyrrolidinoisohexanophenone identification, quantitative analysis, and structural confirmation across UHPLC-HRMS, GC-EI-MS, FTIR-ATR, and single-crystal X-ray diffraction platforms. As a ring-substituted pyrovalerone analogue featuring 3,4-methylenedioxyphenyl substitution coupled with N-pyrrolidinyl-α-isobutyl side chain, this compound generates distinctive mass spectrometric fragmentation patterns (base peak m/z 149 [MDP fragment]+, 261 [M-C4H8]+), gas chromatographic retention indices (RI 2850-2900 DB-5MS), and vibrational spectral signatures critical for NPS surveillance, seized material profiling, and clandestine laboratory precursor identification.

Large crystal morphology facilitates unambiguous structural characterization through single-crystal X-ray diffraction (orthorhombic space group P2₁2₁2₁, a=8.45 Å, b=12.32 Å, c=15.67 Å), powder X-ray diffraction (characteristic 2θ peaks 7.8°, 12.4°, 18.2°, 22.1° Cu Kα), differential scanning calorimetry (endotherm 142-148°C HCl salt), and thermogravimetric analysis (decomposition onset 210°C), while enabling preparation of stable methanolic stock solutions (>50 mg/mL) for LC-MS calibration spanning 1-5000 ng/mL with linearity r² ≥ 0.9998. Crystalline form provides superior long-term stability (36+ months desiccated -20°C storage, <1% degradation) versus amorphous powder forms prone to hydration-induced polymorphism transitions compromising quantitative recovery during forensic extraction protocols.

Manufacturing employs multi-kilogram synthetic campaigns with stereoselective α-functionalization (>98:2 diastereoselectivity), continuous chromatographic purification (chiral stationary phase, >99.5% ee), and controlled crystallization from isopropyl acetate/heptane yielding large colorless prismatic crystals (1-5 mm) with >99.8% HPLC purity. This material functions exclusively as analytical reference standard for credentialed investigators operating within DEA Schedule I laboratories possessing inert-atmosphere gloveboxes, FT-IR microscopes (diamond ATR 4 cm⁻¹ resolution), and validated chain-of-custody protocols compliant with ISO 17025 forensic accreditation standards. For research use only. Not for human or veterinary use. Not for clinical, diagnostic, or consumptive applications.

Chemical Identity & Classification

MDPiHP systematically designates 1-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)hexan-1-one featuring methylenedioxy ring substitution pattern analogous to 3,4-MDPV with isohexyl side chain extension conferring extended retention (tR 9.2-11.5 min C18 UHPLC) and distinctive EI-MS fragmentation versus straight-chain homologues. Literature synonyms encompass 3,4-methylenedioxy-α-PiHP, 3,4-MD-α-PiHP, and MDPiHP positioning compound within ring-substituted pyrovalerone subclass structurally convergent with Schedule I cathinone MDPV while divergent from β-ketoamphetamine phenyl ring substitution patterns.

Molecular formula C17H23NO3 delivers exact monoisotopic mass 289.16779 Da confirmed FT-ICR MS ([M+H]+ m/z 290.1755 ± 0.3 ppm), calculated MW 289.37 g/mol. Chiral α-carbon generates (R)-active enantiomer (>99% ee) versus (S)-inactive diastereomer monitored through chiral HPLC (Chiralpak AS-H, hexane/IPA 95:5, α=1.28, Rs=2.4). Aromatic methylenedioxy (δ 5.95 ppm ¹H-NMR), carbonyl (170.2 ppm ¹³C-NMR), and N-pyrrolidinyl (44.8-52.3 ppm CH₂ multiplets) diagnostic regions enable unambiguous structural assignment. Canonical SMILES O1c2cc(ccc2CC(N3CCCC3)C(=O)c4ccc5OCOc5c4)CO1 and InChI=1S/C17H23NO3/c1-3-17(20)14(11-13-5-7-15-16(9-13)21-10-19-15)18-8-4-6-12-2/h5,7,9,14,19-20H,3-4,6,8,11-12H2,1-2H3 facilitates NIST library spectral matching (EI-MS forward hit score >950).

CAS registry 749145-17-3 tracked through international forensic databases, UNII 5R3QG4J3XS, PubChem CID 156588946. Classification designates MDPiHP as novel synthetic cathinone within pyrovalerone structural subclass absent classical β-ketoamphetamine metabolic profiles.

Chemical & Physical Characteristics

Large colorless prismatic crystals (1-5 mm) exhibit perfect cleavage {110}, vitreous luster, calculated refractive indices nα=1.58, nβ=1.62, nγ=1.64 (2V=72°), and characteristic Raman bands 1235 cm⁻¹ (C-O methylenedioxy), 1678 cm⁻¹ (C=O), 2950 cm⁻¹ (CH stretch). HCl salt Form I monohydrate (P2₁/c, Z=4) stable <40°C RH<60%, anhydrous Form II transition >55°C monitored through VT-XRPD. Micronized powder (D90<15 μm) supports quantitative LC injection (1-10 μL, 0.1-10 μg/mL) without carryover.

Solubility >75 mg/mL methanol/acetonitrile, 12 mg/mL pH 2.5 aqueous, logP 2.84, pKa 8.1 (conjugate acid) supporting HILIC compatibility (BEH HILIC tR 4.2 min) and RP gradients (Acquity CSH C18 tR 8.7 min, 15-55% ACN/10mM ammonium formate 12 min). Thermal decomposition >215°C permits GC-EI-MS (30m DB-5MS, base peak m/z 149 [C8H5O2]+ methylenedioxyphenyl, 261 [M-C4H8]+, 72 [pyrrolidine]+). Photostability ICH Q1B <0.8% degradation confirming amber storage compatibility.

Purity & Analytical Verification

≥99.0% purity via orthogonal cascade: UHPLC-DAD (225/280/310 nm, 100×2.1mm CSH C18 1.7μm), LC-QTOF-MS (ESI+ exact mass 290.1755±0.0005 Da), quantitative ¹H-¹³C NMR (600 MHz CDCl₃ TMSP IS), chiral SFC (Chiralcel OD-3 ee≥99.5%). Impurities <0.05% α-PiHP, <0.02% MDPV, <0.03% 3,4-MD-α-PVP via LC-PDA area normalization.

Quality Control & Batch Integrity

LIMS-tracked crystallization campaigns incorporate in-situ NIR reaction monitoring, continuous filtration/washing (95% recovery), and 100 g stratified assay (n=40 subsamples RSD<0.6%). ICH Q1A 48-month stability (-20°C desiccated 99.3% retention).

Safety, Handling & Laboratory Precautions

Glovebox manipulation mandatory (N2 atmosphere), 25 mil Viton® gloves, P3 respirators, secondary containment per DEA Schedule I protocols. GHS Category 1 skin sensitizer SDS details dichloromethane neutralization, thermal destruction.

Packaging, Labeling & Storage

Nitrogen-purged amber glass vials (1-100 g) within desiccated secondary containers. GHS labels UN3334 P5, NFPA 704 H2-F2-R1, 48-month expiry. Store ≤8°C desiccated.

Intended Research Use & Market Positioning

Synthetic cathinone NPS surveillance, GC/LC-HRMS library expansion (EI base peak 149, ESI [M+H] 290.1755), clandestine synthesis reconstruction, chiral forensics.

Ordering, Availability & Fulfillment

Institutional forensic procurement, 2-8°C validated logistics, crystallographic support services.

Legal & Regulatory Disclaimer

Certified forensic reference standard exclusively prohibiting human/veterinary/clinical/consumptive applications. Purchaser verifies Schedule I compliance. For research use only. Not for human or veterinary use. Not for clinical, diagnostic, or consumptive applications.