5-Bromo-4-chloro-3-indolyl octanoate - ≥98% , CAS No.129541-42-0

CAS: 129541-42-0 Cat. No.: B130022 Peso molecular: 372.68 Número EC: 806-317-8

GRADE & PURITY ≥98%

Synonyms

B-7100 | 5-Bromo-4-chloro-3-indolyl octanoate | 5-Bromo-4-chloro-3-indolyl octanoate, >=98% | AC-37048 | Q27145352 | Octanoic acid,5-bromo-4-chloro-1H-indol-3-yl ester | 5-Bromo-4-chloro-3-indoxyl caprylate | AS-68734 | FD10129 | 5-bromo-4-chloroindoxyl o

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

B-7100 | 5-Bromo-4-chloro-3-indolyl octanoate | 5-Bromo-4-chloro-3-indolyl octanoate, >=98% | AC-37048 | Q27145352 | Octanoic acid, 5-bromo-4-chloro-1H-indol-3-yl ester | 5-Bromo-4-chloro-3-indoxyl caprylate | AS-68734 | FD10129 | 5-bromo-4-chloroindoxyl o

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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: CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
• IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) octanoate
• InChIKey: QTWMXGHFXBQNEJ-UHFFFAOYSA-N
• INCHI: 1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
• Isómeros SMILES: CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
• WGK Alemania: 3
• Peso molecular: 372.68
• Reaxy-Rn: 33989185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33989185&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Fatty acid esters Substituted pyrroles Aryl bromides Aryl chlorides Benzenoids Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organobromides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Fatty acid ester - Aryl bromide - Aryl chloride - Aryl halide - Fatty acyl - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: organobromine compound - organochlorine compound - octanoate ester - indoles

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: 372.700 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 371.029 Da
• Monoisotopic Mass: 371.029 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• 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