6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)-
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![6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)- structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/3265e018b2034588bd3e88d6a9f58c14.png "6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)-")
6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)-
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CAS No:
5853-29-2
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Formula:
C28H38N2O4.2ClH
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Chemical Name:
6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)-
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Synonyms:
6-Isoquinolinol,1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-,hydrochloride (1:2),(1R)-;Cephaeline,dihydrochloride;Emetan-6′-ol,7′,10,11-trimethoxy-,dihydrochloride;(-)-Cephaeline dihydrochloride;NSC 32944;23067-33-6
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CAS No:
Description
(-)-Cephaeline dihydrochloride is an enantiomer of Cephaeline dihydrochloride. Cephaeline dihydrochloride is a selective CYP2D6 inhibtor with IC50 of 121 μM.
6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)- Basic Attributes
539.538
538.237
227-463-3
5QL8Q0680S
Characteristics
63.2
5.70910
Peritoneal-rat LD50: 10 mg/kg; oral-mouse LD50: 74.97 mg/kg
Thermal decomposition releases toxic nitrogen oxides and hydrogen chloride fumes
Safety Information
III
6.1(b)
1544
The warehouse is low-temperature, ventilated and dry; stored separately from food materials
Computed Properties
Molecular Weight:539.5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:538.2365131
Monoisotopic Mass:538.2365131
Topological Polar Surface Area:63.2
Heavy Atom Count:36
Complexity:664
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:3
Compound Is Canonicalized:Yes
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6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, hydrochloride (1:2), (1R)-
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