ethyl (5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate - ≥95% , CAS No.754235-62-6

CAS: 754235-62-6 Cat. No.: E1057147 Molecular Weight: 312.13 PubChem CID: 3644418

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN1C2=C(C=C(C=C2)Br)C(=O)C1=O
• IUPAC Name: ethyl 2-(5-bromo-2,3-dioxoindol-1-yl)acetate
• InChIKey: IYZPLJFDCGFCGV-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrNO4/c1-2-18-10(15)6-14-9-4-3-7(13)5-8(9)11(16)12(14)17/h3-5H,2,6H2,1H3
• Isomeric SMILES: CCOC(=O)CN1C2=C(C=C(C=C2)Br)C(=O)C1=O
• PubChem CID: 3644418
• Molecular Weight: 312.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Indolyl carboxylic acids and derivatives Indoles Aryl ketones Aryl bromides Benzenoids Tertiary carboxylic acid amides Vinylogous amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Aldehydes Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolyl carboxylic acid derivative - Indole - Indole or derivatives - Aryl ketone - Aryl bromide - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketone - Lactam - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aldehyde - Carbonyl group - Organopnictogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 312.120 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.979 Da
• Monoisotopic Mass: 310.979 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 384.000
• 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