Ethyl 2-methyl-3-indoleacetate - ≥97% , CAS No.21909-49-9

CAS: 21909-49-9 Cat. No.: E341573 分子式: C₁₃H₁₅NO₂ 分子量: 217.26 EC番号: 621-912-0

グレード＆純度 ≥97%

Synonyms

NSC 289352 | Ethyl 2-methylindole-3-acetate | E75819 | SLEXJGHKKHQSDC-UHFFFAOYSA-N | Ethyl 2-methyl-3-indoleacetate | MFCD02093647 | 1H-Indole-3-aceticacid,2-methyl-,ethyl ester | DTXSID20314853 | 1H-Indole-3-aceticacid, 2-methyl-, ethyl ester | (2-Methyl

Storage

Room temperature

Shipped In

Normal

概要

application：

Reactant for preparation of hydroxamate derivatives as HDAC inhibitor with anticancer activity；

Reactant for stereoselective preparation of AG-041R, as a Potent Gastrin/CCK-B Receptor Antagonist

仕様

同義語

NSC 289352 | Ethyl 2-methylindole-3-acetate | E75819 | SLEXJGHKKHQSDC-UHFFFAOYSA-N | Ethyl 2-methyl-3-indoleacetate | MFCD02093647 | 1H-Indole-3-aceticacid,2-methyl-,ethyl ester | DTXSID20314853 | 1H-Indole-3-aceticacid, 2-methyl-, ethyl ester | (2-Methyl

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

488189503

カノニカル・スマイル

CCOC(=O)CC1=C(NC2=CC=CC=C21)C

IUPAC Name

ethyl 2-(2-methyl-1H-indol-3-yl)acetate

InChIKey

SLEXJGHKKHQSDC-UHFFFAOYSA-N

INCHI

1S/C13H15NO2/c1-3-16-13(15)8-11-9(2)14-12-7-5-4-6-10(11)12/h4-7,14H,3,8H2,1-2H3

異性体SMILES

CCOC(=O)CC1=C(NC2=CC=CC=C21)C

WGKドイツ

3

分子量

217.26

Reaxy-Rn

12335

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12335&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
• 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

化学的性質と物理的性質

• 屈折率: 1.571 (lit.)
• 引火点（°F）: 230 °F
• 引火点（°C）: 110 °C
• 沸点（°C）: 195-196° C (lit.) at 3.5 mmHg
• 分子量: 217.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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