2-(4-Bromo-1H-indol-3-yl)acetic acid - ≥98% , CAS No.89245-41-0

CAS: 89245-41-0 Cat. No.: B187844 Peso molecular: 254.08 Número EC: 833-666-3

GRADE & PURITY ≥98%

Synonyms

EN300-116959 | 1H-Indole-3-acetic acid, 4-bromo- | 2-(4-Bromo-1H-indol-3-yl)acetic acid | MFCD09751717 | AQIDQZFQDRENOY-UHFFFAOYSA-N | 4-bromoindole-3-acetic acid | AKOS005207334 | (4-bromo-1H-indol-3-yl)acetic acid | 4-bromoindole-3-aceticacid | DTXSID40

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

EN300-116959 | 1H-Indole-3-acetic acid, 4-bromo- | 2-(4-Bromo-1H-indol-3-yl)acetic acid | MFCD09751717 | AQIDQZFQDRENOY-UHFFFAOYSA-N | 4-bromoindole-3-acetic acid | AKOS005207334 | (4-bromo-1H-indol-3-yl)acetic acid | 4-bromoindole-3-aceticacid | DTXSID40

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)Br)C(=CN2)CC(=O)O
• IUPAC Name: 2-(4-bromo-1H-indol-3-yl)acetic acid
• InChIKey: AQIDQZFQDRENOY-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
• Isómeros SMILES: C1=CC2=C(C(=C1)Br)C(=CN2)CC(=O)O
• Peso molecular: 254.08
• Reaxy-Rn: 5528140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5528140&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of 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: 254.080 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.974 Da
• Monoisotopic Mass: 252.974 Da
• Topological Polar Surface Area: 53.100 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