3,4,5-Trimethoxyphenethylamine, Hydrochloride
[CAS# 54-04-6]

Identification

• Name: 3,4,5-Trimethoxyphenethylamine, Hydrochloride
• Synonyms: Divk1c_000984; Ninds_000984; Kbio1_000984
• Molecular Formula: C₁₁H₁₇NO₃
• Molecular Weight: 211.26
• CAS Registry Number: 54-04-6
• EINECS: 200-190-7
• SMILES: C1=C(C=C(OC)C(=C1OC)OC)CCN
• InChI: 1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
• InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 312.1±37.0°C at 760 mmHg (Cal.)
• Flash point: 145.8±20.2°C (Cal.)

Safety Data

• Controlled Substance: DEA Drug Code Number: 7381

References

• (1): Jonathan Burns, Donald F. Weaver. A Mathematical Model for Prediction of Drug Molecule Diffusion across the Blood-Brain Barrier, Can. J. Neurol. Sci. 2004, 31, 520-527.This URL links to the dataset on QSAR world Compounds and their property with respect to crossing of the "Blood-Brain Barrier" (BBB) have been given in the paper. In all 80 compounds with their BBB permabilty have been given in the files provided here. 45 "Cross" the BBB while 35 "Do Not Cross" the BBB
• (2): Felipe Reviriego, Pilar Navarro, Antonio Domènech and Enrique García-España. Effective complexation of psychotropic phenethylammonium salts from a disodium dipyrazolate salt of macrocyclic structure, J. Chem. Soc., Perkin Trans. 2, 2002, 0, 1634.