ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate - ≥95% , CAS No.107575-60-0

CAS: 107575-60-0 Cat. No.: E135525 Molecular Weight: 234.25 EC Number: 681-240-9

GRADE & PURITY ≥95%

Synonyms

Ethyl6-amino-5-methoxy-1H-indole-2-carboxylate | FT-0668146 | SCHEMBL5260193 | J-001912 | A895416 | AS-30571 | 6-AMino-5-Methoxy indole-2-carboxylate | 3-Methyl-4-nitropyridine-2-carboxylicacid | Ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate | Ethyl 6-a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl6-amino-5-methoxy-1H-indole-2-carboxylate | FT-0668146 | SCHEMBL5260193 | J-001912 | A895416 | AS-30571 | 6-AMino-5-Methoxy indole-2-carboxylate | 3-Methyl-4-nitropyridine-2-carboxylicacid | Ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate | Ethyl 6-a

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197001
• Canonical Smiles: CCOC(=O)C1=CC2=CC(=C(C=C2N1)N)OC
• IUPAC Name: ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate
• InChIKey: DIEUGINJYISDCB-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3,13H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC2=CC(=C(C=C2N1)N)OC
• Molecular Weight: 234.25
• Reaxy-Rn: 4453609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4453609&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 and derivatives
• Alternative Parents: Methoxyanilines Indoles Pyrrole carboxylic acids and derivatives Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Methoxyaniline - Anisole - Phenol ether - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) 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

• Solubility: Soluble in dichloromethane, ethyl acetate and methanol.
• Melt Point(°C): 162-171°C
• Molecular Weight: 234.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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