148589-13-3
Product Name:
8-[2-(3-Chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Formula:
C16H15ClN4O2
Inquiry
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.