1,1-Dibenzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-1-piperidinium Bromide - CAS 844694-85-5
Catalog:
BB037210
Product Name:
1,1-Dibenzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]-1-piperidinium Bromide
CAS:
844694-85-5
Synonyms:
2-[[1,1-bis(phenylmethyl)-4-piperidin-1-iumyl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromide; 2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromide
Application:
4-[(2,3-Dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)methyl]-1,1-bis(phenylmethyl)piperidinium is an isotope labelled impurity in the synthesis of Donepezil (D531750), an inhibitor of acetylcholinesterase.
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BB037210
100 mg
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IUPAC Name: 2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromide
Description: Donepezil impurity.
Molecular Weight: 550.53
Molecular Formula: C31H36BrNO3
Canonical SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[N+](CC3)(CC4=CC=CC=C4)CC5=CC=CC=C5)OC.[Br-]
InChI: InChI=1S/C31H36NO3.BrH/c1-34-29-19-26-18-27(31(33)28(26)20-30(29)35-2)17-23-13-15-32(16-14-23,21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25;/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3;1H/q+1;/p-1
InChI Key: SSZOWVQOUFMSCQ-UHFFFAOYSA-M
Melting Point: 191-196 °C
Purity: > 95 %
Appearance: White to off-white solid
LogP: 3.03890
Publication Number Title Priority Date
CN-111265524-A Compositions containing mixtures of indene or indane derivatives and uses thereof 20200204
CN-112641773-A Composition containing heterocyclic compound and use thereof 20200108
Complexity: 653
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 2
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 549.18786
Formal Charge: 0
Heavy Atom Count: 36
Hydrogen Bond Acceptor Count: 4
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 549.18786
Rotatable Bond Count: 8
Topological Polar Surface Area: 35.5
Undefined Atom Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
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