에틸 2-메틸-3-인돌아세테이트 - ≥97% , CAS No.21909-49-9

CAS: 21909-49-9 Cat. No.: E341573 분자식: C₁₃H₁₅NO₂ 분자량: 217.26 EC 번호: 621-912-0

GRADE & PURITY ≥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

실내 온도

Shipped In

보통

개요

응용 프로그램 : 응용 프로그램

항암 활성을 갖는 HDAC 저해제로서 히드록사메이트 유도체 제조용 반응물;

강력한 가스트린/CCK-B 수용체 길항제로서 AG-041R의 입체 선택적 제제를 위한 반응물

Specifications

동의어

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

사양 및 순도

≥97%

보관 조건

실내 온도

배송

보통

순수함

≥97%

이름과 식별자

Pubchem Sid

488189503

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

분자량

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
    • 분류 Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.571 (lit.)
• 발화점(°F): 230 °F
• 발화점(°C): 110 °C
• 끓는점(°C): 195-196° C (lit.) at 3.5 mmHg
• 분자량: 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