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1-hydroxyisoquinoline-5-carbonitrile - ≥95%, high purity , CAS No.90947-07-2

COA

Grade & Purity:

≥95%

Cas Number: 90947-07-2
Molecular Weight: 170.17
PubChem CID: 42609183

In stock

Item Number

H731898

Grouped product items
SKU	Size	Availability	Price	Qty
H731898-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$461.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Isoquinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolones and derivatives
Alternative Parents	Pyridinones Benzenoids Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinolone - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Cyanide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
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-oxo-2H-isoquinoline-5-carbonitrile
INCHI	InChI=1S/C10H6N2O/c11-6-7-2-1-3-9-8(7)4-5-12-10(9)13/h1-5H,(H,12,13)
InChIKey	KQUKHTDJZHDLBP-UHFFFAOYSA-N
Smiles	C1=CC(=C2C=CNC(=O)C2=C1)C#N
Isomeric SMILES	C1=CC(=C2C=CNC(=O)C2=C1)C#N
PubChem CID	42609183
Molecular Weight	170.17

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	170.170 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	170.048 Da
Monoisotopic Mass	170.048 Da
Topological Polar Surface Area	52.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	299.000
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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