35554-08-6
Product Name:
69218 SAXITOXIN IN ACETIC ACID (DETERMI
Formula:
C10H18ClN7O4
Synonyms:
3aS,4R,10aS)-2,6-Diamino-4-{[(aminocarbonyl)oxy]methyl}-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol dihydrochloride;STX
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White hygroscopic solid; [Merck Index] |
|---|---|
| Color/Form | White solid |
| Solubility | Very soluble in water |
| Stability/Shelf Life | The toxin is an alkaloid and is relatively heat-stable. |
| Optical Rotation | Specific optical rotation: +130 deg at 25 °C/D |
| Decomposition | ... Decomposes rapidly in alkaline media. |
| Dissociation Constants | pKa in water: 8.24, 11.60 |
| Other Experimental Properties | Hygroscopic. Stable in acid solutions; decomposes rapidly in alkaline media |
| Chemical Classes | Biological Agents -> Seafood Toxins |
COMPUTED DESCRIPTORS
| Molecular Weight | 372.21 g/mol |
|---|---|
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 371.0875575 g/mol |
| Monoisotopic Mass | 371.0875575 g/mol |
| Topological Polar Surface Area | 185 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 548 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 3 |
| Compound Is Canonicalized | Yes |