(6-Methoxy-1-oxoisoindolin-2-yl)methyl pivalate - ≥97% , CAS No.944718-09-6

CAS: 944718-09-6 Cat. No.: M1346681 Peso molecular: 277.31

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C(=O)OCN1CC2=C(C1=O)C=C(C=C2)OC
• IUPAC Name: (5-methoxy-3-oxo-1H-isoindol-2-yl)methyl 2,2-dimethylpropanoate
• InChIKey: PJCIJXQJKZUYMO-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO4/c1-15(2,3)14(18)20-9-16-8-10-5-6-11(19-4)7-12(10)13(16)17/h5-7H,8-9H2,1-4H3
• Peso molecular: 277.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 277.310 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 277.131 Da
• Monoisotopic Mass: 277.131 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• 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