5-Bromo-4-chloro-3-indolyl acetate - ≥99%, esterase substrate , CAS No.3252-36-6

CAS: 3252-36-6 Cat. No.: B123215 Molecular Weight: 288.53

GRADE & PURITY ≥99%, esterase substrate

Synonyms

1H-Indol-3-ol,5-bromo-4-chloro-,3-acetate | 5-Bromo-4-chloro-3-indolyl acetate | TD8107 | SY021723 | SCHEMBL154466 | (5-bromo-4-chloro-1H-indol-3-yl) acetate | 3-Acetoxy-4-chloro-5-bromoindole | B-6244 | B4830 | HY-52112 | 1H-Indol-3-ol, 5-bromo-4-chloro-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

A histochemical substrate for esterase.

Specifications

Synonyms

1H-Indol-3-ol, 5-bromo-4-chloro-, 3-acetate | 5-Bromo-4-chloro-3-indolyl acetate | TD8107 | SY021723 | SCHEMBL154466 | (5-bromo-4-chloro-1H-indol-3-yl) acetate | 3-Acetoxy-4-chloro-5-bromoindole | B-6244 | B4830 | HY-52112 | 1H-Indol-3-ol, 5-bromo-4-chloro-

Specifications & Purity

≥99%, esterase substrate

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
• IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) acetate
• InChIKey: WPWLFFMSSOAORQ-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3
• Isomeric SMILES: CC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl
• WGK Germany: 3
• Molecular Weight: 288.53
• Reaxy-Rn: 199004
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=199004&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Aryl chlorides Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl bromide - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: Air & Light & Heat sensitive
• Melt Point(°C): 107 °C(dec.)
• Molecular Weight: 288.520 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 286.935 Da
• Monoisotopic Mass: 286.935 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 264.000
• 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