methyl 2-amino-5-bromo-3-iodobenzoate - ≥97% , CAS No.289039-83-4

CAS: 289039-83-4 Cat. No.: M678221 Peso molecular: 355.96 PubChem CID: 53435544

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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

• Sonrisas canónicas: COC(=O)C1=C(C(=CC(=C1)Br)I)N
• IUPAC Name: methyl 2-amino-5-bromo-3-iodobenzoate
• InChIKey: NYKVKANRUGAWAL-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrINO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
• Isómeros SMILES: COC(=O)C1=C(C(=CC(=C1)Br)I)N
• PubChem CID: 53435544
• Peso molecular: 355.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Bromobenzenes Iodobenzenes Aryl bromides Aryl iodides Methyl esters Vinylogous amides Amino acids and derivatives Monocarboxylic acids and derivatives Organobromides Hydrocarbon derivatives Organoiodides Organooxygen compounds Organopnictogen compounds Primary amines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Bromobenzene - Halobenzene - Iodobenzene - Aryl bromide - Aryl halide - Aryl iodide - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organobromide - Organoiodide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 355.950 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 354.87 Da
• Monoisotopic Mass: 354.87 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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