1-BOC-4-Bromoindole - ≥97% , CAS No.676448-17-2

CAS: 676448-17-2 Cat. No.: B185969 Fórmula: C₁₃H₁₄BrNO₂ Peso molecular: 296.2

GRADE & PURITY ≥97%

Synonyms

1-Boc-4-Bromoindole | 4-bromo-indole-1-carboxylic acid-tert-butyl ester | N-Boc-4-bromoindole | tert-butyl 4-bromoindole-1-carboxylate | DTXSID00654209 | 4-Bromoindole,N-BOC protected | tert-butyl 4-bromo-1H-indole-1-carboxylate | EN300-6766852 | SY064493

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

1-Boc-4-Bromoindole | 4-bromo-indole-1-carboxylic acid-tert-butyl ester | N-Boc-4-bromoindole | tert-butyl 4-bromoindole-1-carboxylate | DTXSID00654209 | 4-Bromoindole,N-BOC protected | tert-butyl 4-bromo-1H-indole-1-carboxylate | EN300-6766852 | SY064493

Especificaciones y pureza

≥97%

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

≥97%

Nombres e identificadores

Pubchem Sid

504770155

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770155

Sonrisas canónicas

CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2Br

IUPAC Name

tert-butyl 4-bromoindole-1-carboxylate

InChIKey

ZGBNKNOAADXGOH-UHFFFAOYSA-N

INCHI

1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3

Isómeros SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=CC=C2Br

Peso molecular

296.2

Reaxy-Rn

14223844

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14223844&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
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Benzenoid - Substituted pyrrole - Aryl halide - Aryl bromide - Heteroaromatic compound - Pyrrole - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group 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: 296.160 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 295.021 Da
• Monoisotopic Mass: 295.021 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 676448-17-2, the molecular formula is C13H14BrNO2, and the molecular weight is 296.2 g/mol. InChIKey ZGBNKNOAADXGOH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.