5-Bromo-4-chloro-3-indolyl β-D-cellobioside - ≥98% , CAS No.177966-52-8

CAS: 177966-52-8 Cat. No.: B342671 Molecular Weight: 570.77 EC Number: 634-018-0 PubChem CID: 12001507

GRADE & PURITY ≥98%

Synonyms

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | beta-D-Glucopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 4-O-beta-D-glucopyranosyl- | HY-W337201 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

5-Bromo-4-chloro-3-indolyl β-D-cellobioside is a chromogenic compound used to detect cellobiohydrolases.

Specifications

Synonyms

(2S, 3R, 4S, 5S, 6R)-2-[(2R, 3S, 4R, 5R, 6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4, 5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol | beta-D-Glucopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 4-O-beta-D-glucopyranosyl- | HY-W337201 |

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)Cl)Br
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: TXCDHJGGJYHESA-OIHNOWRXSA-N
• INCHI: 1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
• Isomeric SMILES: C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)Cl)Br
• PubChem CID: 12001507
• Molecular Weight: 570.77

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Disaccharides 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: Disaccharide - O-glycosyl compound - Indole - Indole or derivatives - Aryl bromide - Aryl chloride - Aryl halide - Oxane - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary alcohol - Oxacycle - Polyol - Acetal - Azacycle - Organoheterocyclic compound - Primary alcohol - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organobromide - Alcohol - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Boil Point(°C): 869.70° C at 760 mmHg (Predicted)
• Molecular Weight: 570.800 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 569.03 Da
• Monoisotopic Mass: 569.03 Da
• Topological Polar Surface Area: 194.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 684.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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