Ethyl 2-(2,3-dioxoindolin-1-yl)acetate - ≥95% , CAS No.41042-21-1

CAS: 41042-21-1 Cat. No.: E1072787 분자식: C₁₂H₁₁NO₄ 분자량: 233.22 EC 번호: 958-534-3

등급 & 순도 ≥95%

Synonyms

ethyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate

Storage

Room temperature

사양

동의어

ethyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

CCOC(=O)CN1C2=CC=CC=C2C(=O)C1=O

IUPAC Name

ethyl 2-(2,3-dioxoindol-1-yl)acetate

InChIKey

PTKZJSSZZSMJPS-UHFFFAOYSA-N

INCHI

1S/C12H11NO4/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)12(13)16/h3-6H,2,7H2,1H3

분자량

233.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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 Benzenoids Vinylogous amides Tertiary carboxylic acid amides Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolyl carboxylic acid derivative - Indole - Indole or derivatives - Aryl ketone - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Ketone - Lactam - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 233.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 233.069 Da
• Monoisotopic Mass: 233.069 Da
• Topological Polar Surface Area: 63.700 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