Cas no 85081-18-1 (NBI-98782)

NBI-98782 structure
NBI-98782 structure
Product Name:NBI-98782
CAS No:85081-18-1
MF:C19H29NO3
MW:319.438465833664
CID:60820
PubChem ID:14580381
Update Time:2024-10-26

NBI-98782 Chemical and Physical Properties

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
    • Trans (2,3)-Dihydrotetrabenazine
    • WS-01865
    • trans (2,3)-Dihydro Tetrabenazine
    • IFRYDMLSGE
    • (+/-)-.ALPHA.-HTBN
    • MFCD08061467
    • BDBM50301021
    • DIHYDROTETRABENAZINE, (+)-.ALPHA.-
    • .ALPHA.-HTBN
    • CS-1899
    • WEQLWGNDNRARGE-DJIMGWMZSA-N
    • HY-15793
    • AKOS015851828
    • alpha-Htbn
    • (2R,3R,11BR)-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-3-(2-METHYLPROPYL)-2H-BENZO(A)QUINOLIZIN-2-OL
    • BRD-K15241725-001-01-0
    • (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol
    • (+)-dihydrotetrabenzaine
    • WEQLWGNDNRARGE-DJIMGWMZSA-
    • CHEBI:125495
    • rel-(2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol; (2a,3ss,11bss)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3 -(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol;
    • DTXSID30561896
    • 85081-18-1
    • 2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-
    • (+)-DTBZ;(+)--Dihydrotetrabenazine; (+)--DHTBZ
    • SD-946
    • CHEMBL576222
    • (2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol; [2R-(2alpha,3beta,11bbeta)]-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-ol; (+)-(2R,3R,11bR)-Dihydrotetrabenazine; (+)-DTBZ; (+)-Dihydrotetrabenazine; (2R,3R,11bR)-DHTBZ
    • (+)-ALPHA-DIHYDROTETRABENAZINE
    • (2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol
    • Dihydrotetrabenazine, (+)-alpha-
    • (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
    • 2H-Benzo(a)quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-rel-
    • Tetrabenazine metabolite M6
    • (+/-)-alpha-Htbn
    • (2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benZo[a]quinoliZin-2-ol
    • 2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-ol
    • AC9494
    • UNII-OHZ3DQX6Q3
    • AC-22624
    • Rel-(2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-ol
    • UNII-IFRYDMLSGE
    • InChI=1/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
    • 171598-74-6
    • OHZ3DQX6Q3
    • Q27216116
    • SCHEMBL871659
    • alpha-dihydrotetrabenazine
    • MDL： MFCD08061467
    • 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
    • InChI Key： WEQLWGNDNRARGE-DJIMGWMZSA-N
    • SMILES： O(C1C(OC)=CC2=C([C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CC2)C=1)C

Computed Properties

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

Experimental Properties

  • Density: 1.13
  • PSA: 41.93000
  • LogP: 2.96780

NBI-98782 Security Information

  • Storage Condition：Powder -20°C 3 years ? 4°C 2 years In solvent -80°C 6 months ? -20°C 1 month

NBI-98782 Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
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 85081-18-1 98.73%
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SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
N877052-2mg
NBI-98782
 85081-18-1 ≥99%
2mg
 ￥2,178.90 2022-01-14
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
N877052-5mg
NBI-98782
 85081-18-1 ≥99%
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 ￥3,268.80 2022-01-14

NBI-98782 Production Method

Production Method 1

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

Production Method 2

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

Production Method 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

Production Method 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

NBI-98782 Raw materials

NBI-98782 Preparation Products

NBI-98782 Suppliers

Tiancheng Chemical (Jiangsu) Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:85081-18-1)（+）-α-二氫川芎嗪
Order Number:LE27024879
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 13:01
Price ($):discuss personally

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Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:85081-18-1)（+）-α-二氫川芎嗪
LE27024879
Purity:99%
Quantity:25KG,200KG,1000KG
Price ($):Inquiry
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