Sbb044946 - ≥96% , CAS No.78564-10-0

CAS: 78564-10-0 Cat. No.: S1342121 分子式: C₁₂H₁₃NO₂ 分子量: 203.24

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥96%

保管条件

Room temperature

入荷

Normal

純度

≥96%

名前と識別子

• カノニカル・スマイル: CC1=C(C2=CC=CC=C2N1)CC(=O)OC
• IUPAC Name: methyl 2-(2-methyl-1H-indol-3-yl)acetate
• InChIKey: OMCDPBZUNDJKEQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-8-10(7-12(14)15-2)9-5-3-4-6-11(9)13-8/h3-6,13H,7H2,1-2H3
• 分子量: 203.24

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 Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic 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 - Methyl ester - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

• 分子量: 203.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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