1-Methyl-5-indolecarboxylic Acid - ≥98% , CAS No.186129-25-9

CAS: 186129-25-9 Cat. No.: M587823 Molecular Weight: 175.19 EC Number: 676-097-4

GRADE & PURITY ≥98%

Synonyms

1-methylindole-5-carboxylic acid, AldrichCPR | STK719877 | A4116 | BBL010464 | DTXSID20426748 | Z1154255784 | 1-Methyl-1H-Indole-5-Carboxylic Acid | N-methylindol-5-carboxylic acid | Q-102905 | SY022474 | 1H-Indole-5-carboxylic acid, 1-methyl- | FT-064790

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1-methylindole-5-carboxylic acid, AldrichCPR | STK719877 | A4116 | BBL010464 | DTXSID20426748 | Z1154255784 | 1-Methyl-1H-Indole-5-Carboxylic Acid | N-methylindol-5-carboxylic acid | Q-102905 | SY022474 | 1H-Indole-5-carboxylic acid, 1-methyl- | FT-064790

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764538
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764538
• Canonical Smiles: CN1C=CC2=C1C=CC(=C2)C(=O)O
• IUPAC Name: 1-methylindole-5-carboxylic acid
• InChIKey: UHQAIJFIXCOBCN-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-6H,1H3,(H,12,13)
• Isomeric SMILES: CN1C=CC2=C1C=CC(=C2)C(=O)O
• Molecular Weight: 175.19
• Reaxy-Rn: 9045096
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9045096&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: N-alkylindoles Indoles N-methylpyrroles Benzenoids Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - N-alkylindole - Indole - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to 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

• Molecular Weight: 175.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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