CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Colorless prisms |
|---|---|
| Melting Point | 138 DEGdeg C (Decomp) |
| Solubility | Sol in water and ethanol; sparingly sol in non-polar solvents |
| LogP | log Kow = -1.0 @ 25 °C /Estimated/ |
| Henry's Law Constant | Henry's Law constant = 1X10-19 atm-cu m/mol @ 25 °C /Estimated/ |
| Stability/Shelf Life | Decomp slowly at room temp. |
| Optical Rotation | Specific optical rotation: -8.2 deg @ 22 °C/D (in water); max absorption (water): 217 nm (epsilon= 172) |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 1.7X10-10 cu cm/molec-sec @ 25 °C /Estimated/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 367.4 g/mol |
|---|---|
| XLogP3 | 0 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Exact Mass | 367.16310214 g/mol |
| Monoisotopic Mass | 367.16310214 g/mol |
| Topological Polar Surface Area | 111 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 673 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isatidine is a citraconoyl group.