58-46-8
Product Name:
Tetrabenazine
Formula:
C19H27NO3
Synonyms:
9,10-Dimethoxy-1,3,4,6,7,11b-hexahydro-3-isobutyl-2H-benzo[a]quinolizin-2-one;Tetrabenazine, TBZ - CAS 58-46-8 - Calbiochem;VMAT2 Inhibitor, Xenazine
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Prisms from methanol |
| Melting Point | 126 °C |
| Solubility | Sparingly soluble |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/. |
| Dissociation Constants | 6.51 |
| Collision Cross Section | 182.6 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | Mixture of (R,R)- and (S,S)- isomers |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 317.4 g/mol |
|---|---|
| XLogP3 | 2.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 317.19909372 g/mol |
| Monoisotopic Mass | 317.19909372 g/mol |
| Topological Polar Surface Area | 38.8 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 425 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is a benzoquinolizine, a cyclic ketone and a tertiary amino compound.