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Isoquinoline-1,3(2H,4H)-dione - 96%, high purity , CAS No.4456-77-3

COA

Grade & Purity:

≥96%

Cas Number: 4456-77-3
Molecular Weight: 161.16
PubChem CID: 349435
PubChem SID: 488189595

In stock

Item Number

I193440

Grouped product items
SKU	Size	Availability	Price
I193440-250mg	250mg	3	$9.90
I193440-1g	1g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$27.90
I193440-5g	5g	6	$100.90
I193440-10g	10g	3	$192.90

Basic Description

Synonyms	HMS1734A04 \| 1,2,3,4-TETRAHYDROISOQUINOLINE-1,3-DIONE \| Isoquinoline-1,3(2H,4H)-dione \| STL214583 \| NSC409146 \| NSC-409146 \| 1,3,4-Tetrahydro-1,3-dioxoisoquinoline \| A18787 \| AM20100718 \| DTXSID50325194 \| SCHEMBL422023 \| 1,3(2H,4H)-Isoquinolinedione \| AM2
Specifications & Purity	≥96%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoquinolines and derivatives
    - Subclass 1,3-isoquinolinediones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	1,3-isoquinolinediones
Intermediate Tree Nodes	Not available
Direct Parent	1,3-isoquinolinediones
Alternative Parents	Isoquinolones and derivatives Tetrahydroisoquinolines Benzenoids N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-isoquinolinedione - Isoquinolone - Tetrahydroisoquinoline - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3-isoquinolinediones. These are isoquinoline derivatives carrying one C=O group at positions 1, and 3 respectively.
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)

CASP3 Tchem Caspase-3 (1 Activities)

Discover Target: CASP3

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

CASP3 Tchem Caspase-3 (3632 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP8 Tchem Caspase-8 (1006 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP6 Tchem Caspase-6 (1213 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP9 Tchem Caspase-9 (154 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP7 Tchem Caspase-7 (3146 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP3K14 Tchem Mitogen-activated protein kinase kinase kinase 14 (1412 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

Discover Target: RAPGEF4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)

Discover Target: TDP2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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

Names and Identifiers

Pubchem Sid	488189595
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488189595
IUPAC Name	4H-isoquinoline-1,3-dione
INCHI	InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChIKey	QGNQEODJYRGEJX-UHFFFAOYSA-N
Smiles	C1C2=CC=CC=C2C(=O)NC1=O
Isomeric SMILES	C1C2=CC=CC=C2C(=O)NC1=O
Molecular Weight	161.16
Reaxy-Rn	472916
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472916&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
J2225398	Certificate of Analysis	Aug 24, 2022	I193440
J2225399	Certificate of Analysis	Aug 24, 2022	I193440
J2225410	Certificate of Analysis	Aug 24, 2022	I193440
J2225408	Certificate of Analysis	Aug 24, 2022	I193440

Chemical and Physical Properties

Molecular Weight	161.160 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	161.048 Da
Monoisotopic Mass	161.048 Da
Topological Polar Surface Area	46.200 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	225.000
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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