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

CAS: 6890-08-0 Cat. No.: H332991 Peso molecular: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504758966
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758966
• Sonrisas canónicas: 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
• Isómeros SMILES: C1C2=CC=CC=C2C(=O)N(C1=O)O
• Peso molecular: 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
    • Clase Isoquinolines and derivatives
      • Subclass 1,3-isoquinolinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO.
• Índice de refracción: n20D1.67 (Predicted)
• Punto de ebullición (°C): ~382.7° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 197-200° C
• Peso molecular: 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