 Home > Encyclopedia > [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] pentanoate;bromide

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] pentanoate;bromide

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] pentanoate;bromide structure

CAS No:
17943-42-9
Formula:
C15H28BrNO2
Chemical Name:
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] pentanoate;bromide
Synonyms:
17943-42-9;trans-1-Hydroxy-5-methyloctahydro-2H-quinolizinium bromide valerate (ester);2H-Quinolizinium, octahydro-1-hydroxy-5-methyl-, bromide, valerate (ester);DTXSID00939220;5-Methyl-1-(pentanoyloxy)octahydro-2H-quinolizin-5-ium bromide

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[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] pentanoate;bromide Basic Attributes

Molecular Weight：

334.29 g/mol

Exact Mass：

333.13034 g/mol

Characteristics

PSA：

26.3 Å²

XLogP3：

-0.1559

Melting Point：

161 - 163 °C

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LD50 - Lethal dose, 50 percent kill	Intraperitoneal	Rodent - mouse	178 mg/kg	Peripheral Nerve and Sensation--fasciculations Behavioral--tremor	Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 11,353,1968

Computed Properties

Molecular Weight:334.29
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:333.13034
Monoisotopic Mass:333.13034
Topological Polar Surface Area:26.3
Heavy Atom Count:19
Complexity:292
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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Guide of [(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] pentanoate;bromide

Basic Attributes
Characteristics
Toxicity
Computed Properties
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