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148589-13-3

148589-13-3 structural image
Product Name: 8-(3-chlorostyryl)caffeine
Formula: C16H15ClN4O2
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COMPUTED DESCRIPTORS

Molecular Weight 330.77 g/mol
XLogP3 2.5
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 2
Exact Mass 330.0883534 g/mol
Monoisotopic Mass 330.0883534 g/mol
Topological Polar Surface Area 58.4 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 526
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

8-(3-chlorostyryl)caffeine is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an adenosine A2A receptor antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a trimethylxanthine and a member of monochlorobenzenes. It is functionally related to a caffeine.