5-Bromoindole-2-carboxylic Acid Ethyl Ester - ≥98% , CAS No.16732-70-0

CAS: 16732-70-0 Cat. No.: B124842 Molecular Weight: 268.11 Beilstein Registry Number: 22(3/4)1070 EC Number: 680-051-9

GRADE & PURITY ≥98%

Synonyms

5-BROMO-2-CARBETHOXYINDOLE | ethyl5-bromo-1H-indole-2-carboxylate | MFCD00022701 | STK394986 | BBL022365 | FA-0732 | 1H-Indole-2-carboxylic acid, 5-bromo-, ethyl ester | Oprea1_577377 | HY-W002128 | AC-3603 | DTXSID70293321 | FT-0624281 | 2-(Ethoxycarbony

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-BROMO-2-CARBETHOXYINDOLE | ethyl5-bromo-1H-indole-2-carboxylate | MFCD00022701 | STK394986 | BBL022365 | FA-0732 | 1H-Indole-2-carboxylic acid, 5-bromo-, ethyl ester | Oprea1_577377 | HY-W002128 | AC-3603 | DTXSID70293321 | FT-0624281 | 2-(Ethoxycarbony

Specifications & Purity

≥98%

Storage

Store at 2-8°C

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: 488189100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189100
• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)Br
• IUPAC Name: ethyl 5-bromo-1H-indole-2-carboxylate
• InChIKey: LWRLKENDQISGEU-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(N1)C=CC(=C2)Br
• WGK Germany: 3
• Molecular Weight: 268.11
• Beilstein: 22(3/4)1070
• Reaxy-Rn: 170256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=170256&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: Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - 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 Acetone
• Melt Point(°C): 165°C
• Molecular Weight: 268.110 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 266.989 Da
• Monoisotopic Mass: 266.989 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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