1. chem960
  2. 85081-18-1
Introduction
Nbi-98782 (alpha dihydrotetrabenzine) is a vesicular monoamine transporter (VMAT2) inhibitor with a Ki of 0.97nm
Names and Identifiers
  • [2R-(2a,3b,11bb)]-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol
  • (+)-α-Dihydrotetrabenazine
  • trans-(2,3)-Dihydrotetrabenazine
  • (+)-DTBZ
  • (+)-α-DHTBZ
  • NBI98782
  • NBI-98782
  • (2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol (ACI)
  • 2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, [2R-(2α,3β,11bβ)]- (9CI)
  • (+)-(2R,3R,11bR)-Dihydrotetrabenazine
  • (+)-Dihydrotetrabenazine
  • (2R,3R,11bR)-DHTBZ
  • NBI 98782
  • R,R,R-Dihydrotetrabenazine
  • α-Dihydrotetrabenazine
  • MDL:MFCD08061467
  • InChIKey:WEQLWGNDNRARGE-DJIMGWMZSA-N
  • Inchi:1S/C19H29NO3/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/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
  • SMILES:O(C1C(OC)=CC2=C([C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CC2)C=1)C
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 319.215
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Rotatable Bond Count: 4
  • Monoisotopic Mass: 319.215
  • Heavy Atom Count: 23
  • Complexity: 389
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 3.2
  • Topological Polar Surface Area: 41.9A^2

Experimental Properties

  • LogP: 2.96780
  • PSA: 41.93000
  • Density: 1.13
Security Information
  • Storage Condition:Powder -20°C 3 years   4°C 2 years In solvent -80°C 6 months   -20°C 1 month
Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Ammonium hydroxide Solvents: Dichloromethane ,  Water ;  15 min, rt
Reference
Synthesis of (+)- and (-)-tetrabenazine from the resolution of α-dihydrotetrabenazine
Boldt, Karl G.; Biggers, Michael S.; Phifer, Sharnelle S.; Brine, George A.; Rehder, Ken S., Synthetic Communications, 2009, 39(20), 3574-3585

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: (Dimethyl sulfide)trihydroboron Solvents: Tetrahydrofuran ;  -20 °C; 2 h, -20 °C
1.2 Reagents: Ammonium hydroxide ;  overnight, rt → 35 °C
Reference
Preparation and evaluation of tetrabenazine enantiomers and all eight stereoisomers of dihydrotetrabenazine as VMAT2 inhibitors
Yao, Zhangyu; Wei, Xueying; Wu, Xiaoming; Katz, Jonathan L.; Kopajtic, Theresa; et al, European Journal of Medicinal Chemistry, 2011, 46(5), 1841-1848

Synthetic Circuit 3

Reaction Conditions
1.1 Reagents: Lithium aluminum hydride Solvents: Tetrahydrofuran ;  rt; rt → 70 °C; 2 h, 70 °C
1.2 Reagents: Sodium hydroxide Solvents: Water
Reference
A Concise Total Synthesis of (+)-Tetrabenazine and (+)-α-Dihydrotetrabenazine
Paek, Seung-Mann; Kim, Nam-Jung; Shin, Dongyun; Jung, Jae-Kyung; Jung, Jong-Wha; et al, Chemistry - A European Journal, 2010, 16(15), 4623-4628

Synthetic Circuit 4

Reaction Conditions
1.1 Reagents: Lithium aluminum hydride Solvents: Tetrahydrofuran ;  rt → 70 °C; 2 h, 70 °C
1.2 Reagents: Water
1.3 Reagents: Sodium hydroxide Solvents: Water
Reference
A ring-closing metathesis-based approach to the synthesis of (+)-tetrabenazine
Johannes, Manuel; Altmann, Karl-Heinz, Organic Letters, 2012, 14(14), 3752-3755
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