Ethyl 6-bromoindole-2-carboxylate - ≥98% , CAS No.103858-53-3

CAS: 103858-53-3 Cat. No.: E189450 Peso molecular: 268.11 Número EC: 692-267-0

GRADE & PURITY ≥98%

Synonyms

B-8725 | EN300-60688 | FT-0648941 | 6-Br-ICA-OEt | PB39446 | AC-22705 | A800824 | DC-0707 | 6-Bromo-2- carboethoxyindole | 6-Bromoindole-2-carboxylic acid ethyl ester | AR-437/43285096 | MFCD03094942 | 1H-Indole-2-carboxylic acid, 6-bromo-, ethyl ester |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

B-8725 | EN300-60688 | FT-0648941 | 6-Br-ICA-OEt | PB39446 | AC-22705 | A800824 | DC-0707 | 6-Bromo-2- carboethoxyindole | 6-Bromoindole-2-carboxylic acid ethyl ester | AR-437/43285096 | MFCD03094942 | 1H-Indole-2-carboxylic acid, 6-bromo-, ethyl ester |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(N1)C=C(C=C2)Br
• IUPAC Name: ethyl 6-bromo-1H-indole-2-carboxylate
• InChIKey: FVMZWWFKRMBNSZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)C=C(C=C2)Br
• Peso molecular: 268.11
• Reaxy-Rn: 169179
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=169179&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Azacyclic 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 - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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