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AS2QT83Y3Z , CAS No.757173-38-9

COA

Cas Number: 757173-38-9
Molecular Weight: 374.5
PubChem CID: 10112210

In stock

Item Number

A669069

Grouped product items
SKU	Size	Availability	Price	Qty
A669069-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
A669069-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	AS2QT83Y3Z \| UNII-AS2QT83Y3Z \| Donepezil hydrochloride impurity E [EP] \| 1-Benzyl-4-(((2RS)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)pyridin-1-ium \| 4-((2,3-Dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)methyl)-1-(phenylmethyl)pyridinium \| Pyridin

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Indanes
    - Subclass Indanones

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Indanes
Subclass	Indanones
Intermediate Tree Nodes	Not available
Direct Parent	Indanones
Alternative Parents	Aryl alkyl ketones Anisoles Alkyl aryl ethers Pyridinium derivatives Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indanone - Anisole - Phenol ether - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Pyridinium - Heteroaromatic compound - Ketone - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
INCHI	InChI=1S/C24H24NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-11,14-15,20H,12-13,16H2,1-2H3/q+1
InChIKey	RCRQOFLAAVCAGE-UHFFFAOYSA-N
Smiles	COC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OC
Isomeric SMILES	COC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OC
Molecular Weight	374.5
Reaxy-Rn	9224799
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9224799&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	374.500 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	374.176 Da
Monoisotopic Mass	374.176 Da
Topological Polar Surface Area	39.400 Å²
Heavy Atom Count	28
Formal Charge	1
Complexity	510.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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