3-(1，3-Dioxo-3，4-dihydroisoquinolin-2(1H)-yl)propanoic acid - ≥95% , CAS No.75513-35-8

CAS: 75513-35-8 Cat. No.: Y709403 Molecular Weight: 233.22 EC Number: 154-744-7 PubChem CID: 4962537

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.3

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)O
• IUPAC Name: 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid
• InChIKey: ORZUYKZVLRIJEB-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO4/c14-10-7-8-3-1-2-4-9(8)12(17)13(10)6-5-11(15)16/h1-4H,5-7H2,(H,15,16)
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)O
• PubChem CID: 4962537
• Molecular Weight: 233.22

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 N-substituted carboxylic acid imides Benzenoids Dicarboximides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-isoquinolinedione - Isoquinolone - Tetrahydroisoquinoline - Carboxylic acid imide, n-substituted - Benzenoid - Dicarboximide - Carboxylic acid imide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 233.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 233.069 Da
• Monoisotopic Mass: 233.069 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 352.000
• 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