7-Hydroxy-3,4-dihydro-2H-isoquinolin-1-one - ≥98% , CAS No.22246-05-5

CAS: 22246-05-5 Cat. No.: H334772 Peso molecular: 163.18

GRADE & PURITY ≥98%

Synonyms

3,4-Dihydro-7-hydroxy-1(2H)-isoquinolinone | DTXSID70657883 | BDBM50126169 | MFCD04114872 | AM20120497 | DS-13269 | SCHEMBL246168 | CZORCICKCUXXCZ-UHFFFAOYSA-N | 7-hydroxy-3,4-dihydroisoquinolin-1(2H)-one | 7-hydroxy-3,4-dihydroisoquinolin-1(2H)-one;7-Hyd

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

3, 4-Dihydro-7-hydroxy-1(2H)-isoquinolinone | DTXSID70657883 | BDBM50126169 | MFCD04114872 | AM20120497 | DS-13269 | SCHEMBL246168 | CZORCICKCUXXCZ-UHFFFAOYSA-N | 7-hydroxy-3, 4-dihydroisoquinolin-1(2H)-one | 7-hydroxy-3, 4-dihydroisoquinolin-1(2H)-one;7-Hyd

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488200978
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200978
• Sonrisas canónicas: C1CNC(=O)C2=C1C=CC(=C2)O
• IUPAC Name: 7-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
• InChIKey: CZORCICKCUXXCZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO2/c11-7-2-1-6-3-4-10-9(12)8(6)5-7/h1-2,5,11H,3-4H2,(H,10,12)
• Isómeros SMILES: C1CNC(=O)C2=C1C=CC(=C2)O
• Peso molecular: 163.18
• Reaxy-Rn: 1449256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1449256&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Tetrahydroisoquinolines 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Tetrahydroisoquinoline - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

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)

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 163.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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