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137732-39-9

137732-39-9 structural image
Product Name: cis-Atovaquone
Formula: C22H19ClO3
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CHEMICAL AND PHYSICAL PROPERTIES

Color/Form Crystals from acetonitrile
Melting Point 216-219 °C
Solubility Practically insoluble
LogP 5.8

COMPUTED DESCRIPTORS

Molecular Weight 366.8 g/mol
XLogP3 5.2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 2
Exact Mass 366.1022722 g/mol
Monoisotopic Mass 366.1022722 g/mol
Topological Polar Surface Area 54.4 Ų
Heavy Atom Count 26
Formal Charge 0
Complexity 595
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

Atovaquone is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.