CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | CRYSTALS |
| Boiling Point | 193 °C at 1.40E+01 mm Hg |
| Melting Point | 50-53 |
| Solubility | PRACTICALLY INSOL IN WATER; SOL IN LIPOIDS & THEIR SOLVENTS |
| Collision Cross Section | 186.2 Ų [M+Na]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 1890 1903 |
COMPUTED DESCRIPTORS
| Molecular Weight | 276.4 g/mol |
|---|---|
| XLogP3 | 4.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 276.17254462 g/mol |
| Monoisotopic Mass | 276.17254462 g/mol |
| Topological Polar Surface Area | 46.5 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 331 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Cyclandelate is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It is functionally related to a mandelic acid and a 3,3,5-trimethylcyclohexanol.