Methyl 5-Bromoindole-3-carboxylate - ≥98% , CAS No.773873-77-1

CAS: 773873-77-1 Cat. No.: M186564 Peso molecular: 254.1 Número EC: 965-405-5

GRADE & PURITY ≥98%

Synonyms

Methyl 5-bromo-1H-indole-3-carboxylate | Z210097744 | Methyl 5-Bromoindole-3-carboxylate | SCHEMBL498070 | J-522439 | BCP27221 | BDBM50577603 | FT-0649038 | AS-18546 | SY058804 | AB1513 | DTXSID00301206 | AM20041156 | AKOS015834483 | MFOKOKHNSVUKON-UHFFFA

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Methyl 5-bromo-1H-indole-3-carboxylate | Z210097744 | Methyl 5-Bromoindole-3-carboxylate | SCHEMBL498070 | J-522439 | BCP27221 | BDBM50577603 | FT-0649038 | AS-18546 | SY058804 | AB1513 | DTXSID00301206 | AM20041156 | AKOS015834483 | MFOKOKHNSVUKON-UHFFFA

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CNC2=C1C=C(C=C2)Br
• IUPAC Name: methyl 5-bromo-1H-indole-3-carboxylate
• InChIKey: MFOKOKHNSVUKON-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-3-2-6(11)4-7(8)9/h2-5,12H,1H3
• Isómeros SMILES: COC(=O)C1=CNC2=C1C=C(C=C2)Br
• Peso molecular: 254.1
• Reaxy-Rn: 11454345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11454345&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 Aryl bromides Benzenoids Vinylogous amides Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 254.080 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.974 Da
• Monoisotopic Mass: 252.974 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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