CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals from 4-methylpentanone |
| Melting Point | 146 °C |
| Solubility | 0.0866 mg/L |
| Vapor Pressure | Vapor pressure, Pa at 25 °C: (negligible) |
| LogP | log Kow = 4.34 |
| Decomposition | When heated to decomposition it emits toxic fumes of /hydrogen chloride and nitrogen oxides/. |
| Ionization Efficiency | Positive |
COMPUTED DESCRIPTORS
| Molecular Weight | 531.4 g/mol |
|---|---|
| XLogP3 | 4.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 530.1487608 g/mol |
| Monoisotopic Mass | 530.1487608 g/mol |
| Topological Polar Surface Area | 69.1 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 735 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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
(2S,4R)-ketoconazole is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is an enantiomer of a (2R,4S)-ketoconazole.