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(3R,11Br)-1,3,4,6,7,11B-Hexahydro-9,10-Dimethoxy-3-(2-Methylpropyl)-2H-Benzo[A]Quinolizin-2-One
CAS: 1026016-83-0 | C19H27NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1026016-83-0
Molecular Formula:
C19H27NO3
Molecular Mass:
317.43 g/mol
Names and Synonyms:
(3R,11Br)-1,3,4,6,7,11B-Hexahydro-9,10-Dimethoxy-3-(2-Methylpropyl)-2H-Benzo[A]Quinolizin-2-One
2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-
(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one
(+)-Tetrabenazine
(+)-TBZ
(3R,11bR)-TBZ
(3R,11bR)-Tetrabenazine
(3R,11BR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
Identifiers:
SMILES:
COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2
InChI:
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
Key Properties
Melting Point
108-110 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.43 g/mol | CAS Common Chemistry |
| 317.4290000000001 g/mol | RDKit | |
| 317.199093724 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKJIEFSOBYUXJB-GDBMZVCRSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | (3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| LogP | 3.238100000000002 | RDKit |
| Molar Refractivity | 90.13300000000005 | RDKit |
