[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine hydrochloride

• ChemBase ID: 153337
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: CCNC(C)Cc1ccc2c(c1)OCO2.Cl
• Canonical SMILES: CCNC(Cc1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H
• InChIKey: IBDIPBWIXJRJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](ethyl)amine hydrochloride
• IUPAC Traditional name: methylenedioxyethylamphetamine hydrochloride
• Synonyms: MDE-HCl; 3,4-Methylenedioxyethylamphetamine hydrochloride; MDE hydrochloride; (±)-3,4-Methylenedioxy-N-ethyl-amphetamine hydrochloride solution; N-Ethyl-3,4-MDA hydrochloride; MDEA hydrochloride; (±)-3,4-Methylenedioxy-N--ethyl-amphetamine hydrochloride; N-Ethyl-α-methyl-1,3-benzodioxole-5-ethanamine Hydrochloride; MDE Hydrochloride; rac 3,4-Methylenedioxy-N-ethyl Amphetamine Hydrochloride; 3,4-亚甲二氧基乙基苯异丙胺 盐酸盐; MDE 盐酸盐; (±)-3,4-亚甲二氧基-N-乙基苯异丙胺 盐酸盐 溶液; MDEA 盐酸盐

Database IDs

• CAS Number: 74341-78-9
• MDL Number: MFCD01659568
• PubChem SID: 162247476; 24896694
• PubChem CID: 3057998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0109476
• LogD (pH = 7.4): -0.4644663
• Log P: 2.2168722
• Molar Refractivity: 58.9953 cm^3
• Polarizability: 23.44563 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 52 °F

Safety Information

• RTECS: DF4914530
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1230
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 22-36/37/38
• Safety Statements: 26-36/37/39; 7-16-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2
• Drug Control: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule I; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (TLC); ≥98.5% (HPLC)
• Concentration: 1 mg/mL in methanol
• Grade: analytical standard, for drug analysis
• Suitability: corresponds for H-NMR
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H17NO2 · HCl

DETAILS

Sigma Aldrich - M1796

Other Notes
CAS# 116861-63-3, which was listed previously, is for histidine-copper complex.
Biochem/physiol Actions
Psychotropic compound causing a reduction in serotonin level and in tryptophan hydroxylase activity in the brain. May cause structural damage to serotonenergic neurons.

Sigma Aldrich - 50499

Packaging
ampoule contains 1.2mL solution

Toronto Research Chemicals - M303975

Entactogen; N-ethyl derivative of MDA. A homologue of MDMA, a potential drugs of abuse. A component in Ecstasy street tablets. Controlled substance (hallucinogen).

REFERENCES

• Bost, R.O., et al.: J. Forensic Sci., 33, 576 (1988)
• Johnson, M., et al.: Biochem. Pharmacol., 38, 4333 (1988)
• Kunsman, G.W., et al.: J. Anal. Toxicol., 14, 149 (1988)
• Tehan, B., et al.: Anaesthesia, 48, 507 (1988)