5-bromo-4-chloro-3-indoxyl choline phosphate - ≥98% , CAS No.439809-43-5

CAS: 439809-43-5 Cat. No.: B664122 PubChem CID: 10273073

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCOP(=O)([O-])OC1=CNC2=C1C(=C(C=C2)Br)Cl
• IUPAC Name: (5-bromo-4-chloro-1H-indol-3-yl) 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: BFXURLIMPJNXOL-UHFFFAOYSA-N
• INCHI: 1S/C13H17BrClN2O4P/c1-17(2,3)6-7-20-22(18,19)21-11-8-16-10-5-4-9(14)13(15)12(10)11/h4-5,8,16H,6-7H2,1-3H3
• Isomeric SMILES: C[N+](C)(C)CCOP(=O)([O-])OC1=CNC2=C1C(=C(C=C2)Br)Cl
• PubChem CID: 10273073

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Phosphocholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Phosphocholines
• Alternative Parents: Indoles Substituted pyrroles Alkyl phosphates Aryl bromides Aryl chlorides Benzenoids Tetraalkylammonium salts Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic salts Organooxygen compounds Organobromides Organochlorides Amines Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phosphocholine - Indole - Indole or derivatives - Aryl bromide - Aryl chloride - Aryl halide - Organic phosphoric acid derivative - Phosphoric acid ester - Substituted pyrrole - Alkyl phosphate - Benzenoid - Pyrrole - Tetraalkylammonium salt - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Amine - Organic oxygen compound - Organic oxide - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphocholines. These are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.
• 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

• Molecular Weight: 411.610 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 409.98 Da
• Monoisotopic Mass: 409.98 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 428.000
• 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