6-Bromo-3-hydroxyisoquinoline - ≥96% , CAS No.1031927-91-9

CAS: 1031927-91-9 Cat. No.: B178890 Formule: C₉H₆BrNO Poids moléculaire: 224.05 Numéro CE: 640-571-9

GRADE & PURITY ≥96%

Synonyms

6-bromoisoquinolin-3-ol | 6-BROMO-2H-ISOQUINOLIN-3-ONE | FS-2873 | PB39422 | W-204491 | DTXSID90674779 | J-000895 | J-518439 | A896588 | 6-bromo-2,3-dihydroisoquinolin-3-one | 6-Bromo-3-hydroxyisoquinoline | 6-Bromo-3-isoquinolinol | AKOS015996123 | FT-06

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

6-bromoisoquinolin-3-ol | 6-BROMO-2H-ISOQUINOLIN-3-ONE | FS-2873 | PB39422 | W-204491 | DTXSID90674779 | J-000895 | J-518439 | A896588 | 6-bromo-2,3-dihydroisoquinolin-3-one | 6-Bromo-3-hydroxyisoquinoline | 6-Bromo-3-isoquinolinol | AKOS015996123 | FT-06

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥96%

Noms et identifiants

Sourires canoniques

C1=CC2=CNC(=O)C=C2C=C1Br

IUPAC Name

6-bromo-2H-isoquinolin-3-one

InChIKey

MZXOHGOCNRWAPY-UHFFFAOYSA-N

INCHI

1S/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12)

Isomères SMILES

C1=CC2=CNC(=O)C=C2C=C1Br

Poids moléculaire

224.05

Reaxy-Rn

39409791

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39409791&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinones Benzenoids Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridinone - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen 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

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

Propriétés chimiques et physiques

• Sensibilité: light & Moisture sensitive
• Poids moléculaire: 224.050 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 222.963 Da
• Monoisotopic Mass: 222.963 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 361.000
• 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