7-amino-4,4-dimethylisoquinoline-1,3(2H,4H)-dione - ≥98% , CAS No.14576-22-8

CAS: 14576-22-8 Cat. No.: A1274474 Molecular Weight: 204.22

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2=C(C=C(C=C2)N)C(=O)NC1=O)C
• IUPAC Name: 7-amino-4,4-dimethylisoquinoline-1,3-dione
• InChIKey: SFEHKRXHTPYTHM-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O2/c1-11(2)8-4-3-6(12)5-7(8)9(14)13-10(11)15/h3-5H,12H2,1-2H3,(H,13,14,15)
• Molecular Weight: 204.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass 1,3-isoquinolinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: 1,3-isoquinolinediones
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-isoquinolinediones
• Alternative Parents: Isoquinolones and derivatives Tetrahydroisoquinolines Benzenoids N-unsubstituted carboxylic acid imides Dicarboximides Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-isoquinolinedione - Isoquinolone - Tetrahydroisoquinoline - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-isoquinolinediones. These are isoquinoline derivatives carrying one C=O group at positions 1, and 3 respectively.
• 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

Chemical and Physical Properties

• Molecular Weight: 204.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 204.09 Da
• Monoisotopic Mass: 204.09 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 312.000
• 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