CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Highly hygroscopic solid; [Merck Index] |
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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 |
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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+).