Name: 2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-
SKU: 1026016-83-0

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Basic Information

Molecular Structure:
CAS No.:	1026016-83-0
Name:	2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-
Article Data:	16

Formula:	C₁₉H₂₇NO₃
Molecular Weight:	317.42
Synonyms:	(+)-TBZ;(+)-Tetrabenazine;
Density:	1.12g/cm³
Melting Point:	108-110 °C
Boiling Point:	448.9 °C at 760 mmHg
Flash Point:	225.3 °C
PSA:	38.77000
LogP:	3.17600

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Specification

The (+)-Tetrabenazine with the cas number 1026016-83-0 is also called 2H-Benzo[a]quinolizin-2-one,1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-. The systematic name is 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one. Its molecular formula is C₁₉H₂₇NO₃. The product's category is APIs.

The properties of the chemical are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 25.96; (6)ACD/BCF (pH 7.4): 231.94; (7)ACD/KOC (pH 5.5): 186.36; (8)ACD/KOC (pH 7.4): 1665.24; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 90.25 cm³; (15)Molar Volume: 281.6 cm³; (16)Polarizability: 35.77×10^-24cm³; (17)Surface Tension: 44.2 dyne/cm; (18)Enthalpy of Vaporization: 70.75 kJ/mol ; (19)Vapour Pressure: 2.98×10^-8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3C(CC(C)C)CN2C(c1c(cc(OC)c(OC)c1)CC2)C3
(2)InChI: InChI=1/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
(3)InChIKey: MKJIEFSOBYUXJB-UHFFFAOYAN