AG004RQH

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)-

AG004RQH

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CAS Number	85081-18-1
Catalog Number	AG004RQH(AGN-PC-0UXBOU)
Chemical Name	2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-
IUPAC Name	(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
InChI	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
MDL Number	MFCD08061467
Molecular Formula	C19H29NO3
Molecular Weight	319.4385
SMILES	O[C@@H]([C@H](CC(C)C)C1)C[C@@]2([H])N1CCC3=C2C=C(OC)C(OC)=C3
UNII	IFRYDMLSGE
Synonyms	2-hydroxy-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine, 2-hydroxytetrabenazine, dihydrotetrabenazine, dihydrotetrabenazine, (2alpha,3beta,11bbeta)-isomer, TBZOH cpd, 85081-18-1, NBI-98782, IFRYDMLSGE, UNII-IFRYDMLSGE, (+)-dihydrotetrabenzaine, (+)-ALPHA-DIHYDROTETRABENAZINE, CHEMBL576222, 2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2R,3R,11bR)-, dihydrotetrabenazine, [2R-(2a,3b,11bb)]-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-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)-, Hydroxy Tetrabenazine, (+)-alpha-HTBZ, (+)-Dtbz, (+)-Dihydrotetrabenazine, SCHEMBL871659, CTK8D4216, WEQLWGNDNRARGE-DJIMGWMZSA-, DTXSID30561896, CHEBI:125495, Dihydrotetrabenazine, (+)-alpha-, WEQLWGNDNRARGE-DJIMGWMZSA-N, BDBM50301021, ZINC34325316, AKOS015851828, ACN-052011, CS-1899, SB18190, AC-22624, AN-35745, BC686671, HY-15793, (+)-(2R,3R,11bR)-Dihydrotetrabenazine, TC-062474, 081D181, 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, (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol, (2R,3R,11bR)-9,10-Dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol, (2R,3R,11BR)-9,10-DIMETHOXY-3-(2-METHYLPROPYL)-1H,2H,3H,4H,6H,7H,11BH-PYRIDO[2,1-A]ISOQUINOLIN-2-OL, 2H-Benzo[a]quinolizin-2-ol, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (2S,3S,11bS), 2R,3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-ol, 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, -ALPHA-DIHYDROTETRABENAZINE, NBI-98854, B1268, 3466-75-9, (2S,3S,11bS)-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-ol, 164104-49-8, 171598-74-6,

Complexity	389
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	319.215g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	319.445g/mol
Monoisotopic Mass	319.215g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	41.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H336-H373
Packing Group	Ⅲ
Precautionary statements	P260-P261-P264-P270-P271-P301+P310-P304+P340-P312-P314-P321-P330-P403+P233-P405-P501
UN Code	UN 2811

Certificate of Analysis

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