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

CAS: 1031927-91-9 Cat. No.: B178890 Summenformel: C₉H₆BrNO Molekulargewicht: 224.05 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥96%

Storage

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

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: 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)
• Isomere SMILES: C1=CC2=CNC(=O)C=C2C=C1Br
• Molekulargewicht: 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
    • Klasse Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light & Moisture sensitive
• Molekulargewicht: 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