CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Highly hygroscopic solid; [Merck Index] |
|---|---|
| Color/Form | Needles from alcohol; prisms from benzene; plates from acetone |
| Melting Point | 213.5 dec °C |
| Solubility | Slight |
| LogP | 2 |
| Stability/Shelf Life | Stable under recommended storage conditions. /Ergotamine tartrate/ |
| Optical Rotation | Specific optical rotation: -160 deg at 20 °C/D (chloroform) |
| Decomposition | Decomposition at 212-214 °C. |
| Dissociation Constants | 6.3 |
| Other Experimental Properties | Very hygroscopic. Darkens and decomposes on exposure to air, heat and light |
| Chemical Classes | Biological Agents -> Mycotoxins |
COMPUTED DESCRIPTORS
| Molecular Weight | 581.7 g/mol |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 581.26381923 g/mol |
| Monoisotopic Mass | 581.26381923 g/mol |
| Topological Polar Surface Area | 118 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 1220 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| 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
Ergotamine is a peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has a role as a non-narcotic analgesic, a vasoconstrictor agent, a serotonergic agonist, an alpha-adrenergic agonist, a mycotoxin and an oxytocic. It is a conjugate base of an ergotamine(1+).