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54-04-6

54-04-6 structural image
Product Name: 3,4,5-TRIMETHOXYPHENETHYLAMINE, HYDROCHLORIDE
Formula: C11H17NO3
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CHEMICAL AND PHYSICAL PROPERTIES

Color/Form Crystals. ... Takes up CO2 from the air and forms crystalline carbonate
Boiling Point 180 °C at 12 mm Hg
Melting Point 35-36 °C
Solubility Moderately soluble in water; soluble in chloroform, benzene. Practically insoluble in ether, petroleum ether.
LogP log Kow = 0.78
Dissociation Constants pKa = 9.56
Kovats Retention Index 1664 1663 1663 1657 1695 1674 1688 1700 1685 1690 1688 1695.1 1698.3 1657 1663 1664 1690 1657 1688 1695 1695 1687.4
Other Experimental Properties Needles, mp 181 °C. Soluble in water, alcohol /Hydrochloride/

COMPUTED DESCRIPTORS

Molecular Weight 211.26 g/mol
XLogP3 0.7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 5
Exact Mass 211.12084340 g/mol
Monoisotopic Mass 211.12084340 g/mol
Topological Polar Surface Area 53.7 Ų
Heavy Atom Count 15
Formal Charge 0
Complexity 163
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Mescaline is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound.