6-Methoxyindole-3-acetic acid - ≥95% , CAS No.103986-22-7

CAS: 103986-22-7 Cat. No.: M351800 Molecular Weight: 205.21 EC Number: 833-976-9

GRADE & PURITY ≥95%

Synonyms

2-(6-methoxy-1H-indol-3-yl)acetic Acid | FD13062 | 6-Methoxy-1H-indole-3-aceticacid | EN300-1610770 | SCHEMBL8581146 | Z1508926276 | 1H-Indole-3-acetic acid, 6-methoxy- | DTXSID20465071 | AKOS005258990 | FT-0726682 | 6-Methoxyindole-3-acetic acid | MFCD01

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-(6-methoxy-1H-indol-3-yl)acetic Acid | FD13062 | 6-Methoxy-1H-indole-3-aceticacid | EN300-1610770 | SCHEMBL8581146 | Z1508926276 | 1H-Indole-3-acetic acid, 6-methoxy- | DTXSID20465071 | AKOS005258990 | FT-0726682 | 6-Methoxyindole-3-acetic acid | MFCD01

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(=CN2)CC(=O)O
• IUPAC Name: 2-(6-methoxy-1H-indol-3-yl)acetic acid
• InChIKey: FRLCWLTTZFMZJI-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO3/c1-15-8-2-3-9-7(4-11(13)14)6-12-10(9)5-8/h2-3,5-6,12H,4H2,1H3,(H,13,14)
• Isomeric SMILES: COC1=CC2=C(C=C1)C(=CN2)CC(=O)O
• Molecular Weight: 205.21
• Reaxy-Rn: 384044
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=384044&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in methanol
• Molecular Weight: 205.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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