2-Hydroxyisoquinoline-1,3(2H,4H)-dione - ≥98% , CAS No.6890-08-0

CAS: 6890-08-0 Cat. No.: H332991 Molecular Weight: 177.16

GRADE & PURITY ≥98%

Synonyms

N-hydroxyisoquinolinedione, 2 | D82581 | 1,3(2H,4H)-Isoquinolinedione, 2-hydroxy- | MFCD00835191 | 2-Hydroxy-4H-isoquinoline-1,3-dione | AKOS016011468 | DTXSID70333610 | BDBM33410 | 0N7 | Q27451246 | SCHEMBL3358267 | 2-Hydroxy-1,3(2H,4H)-isoquinolinedione

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application：

2-Hydroxyisoquinoline-1,3(2H,4H)-dione was recently discovered as a scaffold for the inhibition of HIV-1 integrase and the RNase H function of HIV-1 reverse transcriptase. Its interaction with Mg2+ and Mn2+ was investigated using different spectroscopic techniques and it was reported that 2-hydroxyisoquinoline-1,3(2H,4H)-dione forms a 1:1 complex with Mg2+ but a 1:2 complex with Mn2+. Antiviral agent.

Specifications

Synonyms

N-hydroxyisoquinolinedione, 2 | D82581 | 1, 3(2H, 4H)-Isoquinolinedione, 2-hydroxy- | MFCD00835191 | 2-Hydroxy-4H-isoquinoline-1, 3-dione | AKOS016011468 | DTXSID70333610 | BDBM33410 | 0N7 | Q27451246 | SCHEMBL3358267 | 2-Hydroxy-1, 3(2H, 4H)-isoquinolinedione

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758966
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758966
• Canonical Smiles: C1C2=CC=CC=C2C(=O)N(C1=O)O
• IUPAC Name: 2-hydroxy-4H-isoquinoline-1,3-dione
• InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)N(C1=O)O
• Molecular Weight: 177.16
• Reaxy-Rn: 157131
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=157131&ln=

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 Dicarboximides Hydroxamic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-isoquinolinedione - Isoquinolone - Tetrahydroisoquinoline - Benzenoid - Dicarboximide - Hydroxamic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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

Data sources

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)

RNASEH1 Tchem Ribonuclease H1 (1 Activities)

Discover Target: RNASEH1

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

MT4 (17854 Activities)

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

RNASEH1 Tchem Ribonuclease H1 (14 Activities)

Discover Target: RNASEH1

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

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

pol Human immunodeficiency virus type 1 integrase (9041 Activities)

Discover Target: pol

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

unidentified influenza virus (265 Activities)

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO.
• Refractive Index: n20D1.67 (Predicted)
• Boil Point(°C): ~382.7° C at 760 mmHg (Predicted)
• Melt Point(°C): 197-200° C
• Molecular Weight: 177.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 177.043 Da
• Monoisotopic Mass: 177.043 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 251.000
• 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