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1-(Isoquinolin-1-yl)ethanone - ≥97%, high purity , CAS No.58022-21-2

COA

Grade & Purity:

≥97%

Cas Number: 58022-21-2
Molecular Weight: 171.19
PubChem CID: 13157214

In stock

Item Number

E727348

Grouped product items
SKU	Size	Availability	Price
E727348-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$71.90
E727348-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$136.90
E727348-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$434.90
E727348-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,475.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoquinolines and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolines and derivatives
Alternative Parents	Aryl alkyl ketones Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinoline - Aryl alkyl ketone - Aryl ketone - Benzenoid - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
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

Names and Identifiers

IUPAC Name	1-isoquinolin-1-ylethanone
INCHI	InChI=1S/C11H9NO/c1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-7H,1H3
InChIKey	UBOQZJCKVLWPLH-UHFFFAOYSA-N
Smiles	CC(=O)C1=NC=CC2=CC=CC=C21
Isomeric SMILES	CC(=O)C1=NC=CC2=CC=CC=C21
PubChem CID	13157214
Molecular Weight	171.19

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	171.190 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	171.068 Da
Monoisotopic Mass	171.068 Da
Topological Polar Surface Area	30.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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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