2-Methylisoquinolin-1(2H)-one - ≥97% , CAS No.4594-71-2

CAS: 4594-71-2 Cat. No.: M589178 Peso molecular: 159.19

GRADE & PURITY ≥97%

Synonyms

2-methylisoquinolinone | AKOS016000373 | O10836 | 2-METHYL-1(2H)-ISOQUINOLONE | MFCD00040275 | SY112536 | 2-Methyl-2H-isoquinolin-1-oneCN 2-methyl-2H-isoquinolin-1-one | 2-Methylisoquinolin-1(2H)-one | DS-5416 | 2-methylisoquinolin-1-one | 2-Methyl-1(2H)-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

2-methylisoquinolinone | AKOS016000373 | O10836 | 2-METHYL-1(2H)-ISOQUINOLONE | MFCD00040275 | SY112536 | 2-Methyl-2H-isoquinolin-1-oneCN 2-methyl-2H-isoquinolin-1-one | 2-Methylisoquinolin-1(2H)-one | DS-5416 | 2-methylisoquinolin-1-one | 2-Methyl-1(2H)-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504755272
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755272
• Sonrisas canónicas: CN1C=CC2=CC=CC=C2C1=O
• IUPAC Name: 2-methylisoquinolin-1-one
• InChIKey: YJRMHIKEMDTYDR-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7H,1H3
• Isómeros SMILES: CN1C=CC2=CC=CC=C2C1=O
• Peso molecular: 159.19
• Reaxy-Rn: 118911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118911&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: Pyridinones Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridinone - Benzenoid - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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

Propiedades químicas y físicas

• Peso molecular: 159.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 159.068 Da
• Monoisotopic Mass: 159.068 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 222.000
• 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