5-Bromo-4-chloro-3-indolyl α-D-mannopyranoside - ≥93% , CAS No.125229-64-3

CAS: 125229-64-3 Cat. No.: B166725 Peso molecular: 408.63 Número EC: 803-025-2

GRADE & PURITY ≥93%

Synonyms

(2R,3S,4S,5S,6R)-2-((5-Bromo-4-chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol | 5-Bromo-4-chloro-3-indolyl alpha-D-mannopyranoside, >=93% | A-D-MANNOPYRANOSIDE, 5-BROMO-4-CHLORO-1H-INDOL-3-YL | 5-bromo-4-chloro-3-indolyl alpha-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(2R, 3S, 4S, 5S, 6R)-2-((5-Bromo-4-chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3, 4, 5-triol | 5-Bromo-4-chloro-3-indolyl alpha-D-mannopyranoside, >=93% | A-D-MANNOPYRANOSIDE, 5-BROMO-4-CHLORO-1H-INDOL-3-YL | 5-bromo-4-chloro-3-indolyl alpha-

Especificaciones y pureza

≥93%

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

≥93%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br
• IUPAC Name: (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: OPIFSICVWOWJMJ-HAAGFXOZSA-N
• INCHI: 1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
• Isómeros SMILES: C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br
• Peso molecular: 408.63
• Reaxy-Rn: 32869881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32869881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Hexoses Indoles Substituted pyrroles Aryl bromides Aryl chlorides Oxanes Benzenoids Heteroaromatic compounds Secondary alcohols Acetals Polyols Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives Organochlorides Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexose monosaccharide - O-glycosyl compound - Indole - Indole or derivatives - Aryl bromide - Aryl chloride - Aryl halide - Monosaccharide - Oxane - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary alcohol - Oxacycle - Polyol - Azacycle - Organoheterocyclic compound - Acetal - Primary alcohol - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organobromide - Organochloride - Organic nitrogen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• External Descriptors: organobromine compound - organochlorine compound - alpha-D-mannoside - indolyl carbohydrate - D-aldohexose derivative

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: 408.630 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 406.977 Da
• Monoisotopic Mass: 406.977 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 421.000
• 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