CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Brucine appears as a white crystalline solid. Combustible but may require some effort to ignite. Toxic by inhalation (vapor, dust, etc.) and ingestion. |
|---|---|
| Color/Form | Needles from acetone + water |
| Odor | Odorless |
| Taste | Very bitter taste |
| Boiling Point | 470 °C |
| Melting Point | 352 °F (NTP, 1992) |
| Solubility | Crystals. Sol in water or alcohol. The solns are neutral or slightly acid. /Hydrochloride/ |
| Density | greater than 1 at 68 °F (USCG, 1999) |
| LogP | Log Kow= 0.98 |
| Stability/Shelf Life | Stable /during transport/. |
| Optical Rotation | Specific optical rotation: -127 deg/D (chloroform), -85 deg/D (abs alc); max absorption (ethanol): 263 NM (log e= 4.09) |
| Decomposition | When heated to decomposition it emits toxic fumes of nitroxides. |
| Heat of Combustion | 687.68 kg cal/g mole @ 25 °C (gas) |
| Dissociation Constants | pKa= 8.28 @ 25 °C |
| Collision Cross Section | 190.9 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Other Experimental Properties | AN ALKALOID OF NUX VOMICA; DIFFERS FROM STRYCHINE IN THAT IT CONTAINS 2 METHOXY GROUPS |
| Chemical Classes | Biological Agents -> Plant Toxins |
COMPUTED DESCRIPTORS
| Molecular Weight | 394.5 g/mol |
|---|---|
| XLogP3 | 1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 394.18925731 g/mol |
| Monoisotopic Mass | 394.18925731 g/mol |
| Topological Polar Surface Area | 51.2 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 785 |
| 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
Brucine appears as a white crystalline solid. Combustible but may require some effort to ignite. Toxic by inhalation (vapor, dust, etc.) and ingestion.