5-Bromo-6-chloro-3-indoxyl-N-acetyl-ß-D-glucosaminide - ≥98% , CAS No.5609-91-6

CAS: 5609-91-6 Cat. No.: B111878 Peso molecular: 449.68 Número EC: 640-190-8 PubChem CID: 2733911

GRADE & PURITY ≥98%

Synonyms

5-Bromo-6-chloro-3-indoxyl-2-acetamido-2-deoxy-beta-D-glucopyranoside | MFCD00798384 | Magenta-beta-D-GlcNAc | N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | N-((2S,3R,4R,5S,6R)-2-((5-Bromo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

5-Bromo-6-chloro-3-indoxyl-2-acetamido-2-deoxy-beta-D-glucopyranoside | MFCD00798384 | Magenta-beta-D-GlcNAc | N-[(2S, 3R, 4R, 5S, 6R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4, 5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | N-((2S, 3R, 4R, 5S, 6R)-2-((5-Bromo

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: CC(=O)NC1C(C(C(OC1OC2=CNC3=CC(=C(C=C32)Br)Cl)CO)O)O
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• InChIKey: GJFJDKFSKAEJGX-OXGONZEZSA-N
• INCHI: 1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)12(5-21)26-16(13)25-11-4-19-10-3-9(18)8(17)2-7(10)11/h2-4,12-16,19,21,23-24H,5H2,1H3,(H,20,22)/t12-,13-,14-,15-,16-/m1/s1
• Isómeros SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=CC(=C(C=C32)Br)Cl)CO)O)O
• WGK Alemania: 3
• PubChem CID: 2733911
• Peso molecular: 449.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 N-acyl-alpha-hexosamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: N-acyl-alpha-hexosamines
• Alternative Parents: Hexoses O-glycosyl compounds Indoles Aryl bromides Aryl chlorides Benzenoids Substituted pyrroles Oxanes Acetamides Heteroaromatic compounds Secondary alcohols Secondary carboxylic acid amides Acetals Oxacyclic compounds Azacyclic compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-hexosamine - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Indole or derivatives - Indole - Aryl halide - Aryl chloride - Benzenoid - Substituted pyrrole - Aryl bromide - Oxane - Monosaccharide - Acetamide - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Primary alcohol - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
• 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

• Punto de fusión (°C): 240°C
• Peso molecular: 449.700 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 448.004 Da
• Monoisotopic Mass: 448.004 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 517.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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