Introduction：Basic information about CAS 85081-18-1|NBI-98782, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | NBI-98782 |
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| CAS Number | 85081-18-1 | Molecular Weight | 319.439 |
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| Density | 1.1±0.1 g/cm3 | Boiling Point | 457.8±45.0 °C at 760 mmHg |
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| Molecular Formula | C19H29NO3 | Melting Point | / |
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| MSDS | / | Flash Point | 230.7±28.7 °C |
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Names
| Name | (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol |
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| Synonym | More Synonyms |
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NBI-98782 BiologicalActivity
| Description | NBI-98782(alpha-dihydrotetrabenazine) is a vesicular monoamine transporter (VMAT2) inhibtior with an Ki value of 0.97 nM.IC50 value: 0.97± 0.48 nM [1]Target: VMAT2 The (+)-isomer showed high affinity in vitro (Ki = 0.97 +/- 0.48 nM) for the vesicular monoamine transporter (VMAT2) in rat brain striatum, whereas the (-)-isomer was inactive (Ki = 2.2 +/- 0.3 microM). Each isomer was then synthesized in carbon-11 labeled form, and regional brain biodistributions in mice determined after intravenous injection. |
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| Related Catalog | Signaling Pathways >>Membrane Transporter/Ion Channel >>Monoamine TransporterResearch Areas >>Neurological Disease |
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| References | [1]. Kilbourn M, et al. Binding of alpha-dihydrotetrabenazine to the vesicular monoamine transporter is stereospecific. Eur J Pharmacol. 1995 May 24;278(3):249-52. |
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Chemical & Physical Properties
| Density | 1.1±0.1 g/cm3 |
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| Boiling Point | 457.8±45.0 °C at 760 mmHg |
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| Molecular Formula | C19H29NO3 |
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| Molecular Weight | 319.439 |
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| Flash Point | 230.7±28.7 °C |
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| Exact Mass | 319.214752 |
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| PSA | 41.93000 |
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| LogP | 3.17 |
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| Vapour Pressure | 0.0±1.2 mmHg at 25°C |
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| Index of Refraction | 1.562 |
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| InChIKey | WEQLWGNDNRARGE-DJIMGWMZSA-N |
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| SMILES | COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2 |
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| Storage condition | 2-8℃ |
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Synonyms
| (+-)-3c-Isobutyl-9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isochinolin-2t-ol |
| (+)-dihydrotetrabenzaine |
| trans-2 hydroxy-3 isobutyl-9,10 dimethoxy-1,2,3,4,6,7 hexahydro-11bH-benzo(a)quinolizine |
| 2H-Benzo[a]quinolizin-2-ol,1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-,(2R,3R,11bR) |
| (–)-dihydrotetrabenazine |
| (+-)-3c-isobutyl-9,10-dimethoxy-(11br)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2t-ol |
| (2S,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol |
| [2R-(2a,3b,11bb)]-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol |
| WEQLWGNDNRARGE-DJIMGWMZSA |
| NBI-98782 |
