(1,3-Dioxo-octahydro-isoindol-2-yl)-acetic acid - ≥95% , CAS No.138220-90-3

CAS: 138220-90-3 Cat. No.: D1065542 Molecular Weight: 211.22 PubChem CID: 2770875

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC2C(C1)C(=O)N(C2=O)CC(=O)O
• IUPAC Name: 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetic acid
• InChIKey: ZAXZNEUSTGLDHU-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h6-7H,1-5H2,(H,12,13)
• Isomeric SMILES: C1CCC2C(C1)C(=O)N(C2=O)CC(=O)O
• PubChem CID: 2770875
• Molecular Weight: 211.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Alpha amino acids and derivatives Isoindolones Indoles Isoindoles Pyrrolidine-2-ones N-alkylpyrrolidines N-substituted carboxylic acid imides Dicarboximides Lactams Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - N-alkylpyrrolidine - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carboxylic acid imide - Dicarboximide - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 211.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.084 Da
• Monoisotopic Mass: 211.084 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1