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5-bromo-4-chloro-3-indoxyl choline phosphate - 98%, high purity , CAS No.439809-43-5
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
(5-bromo-4-chloro-1H-indol-3-yl) 2-(trimethylazaniumyl)ethyl phosphate
INCHI
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
InChIKey
BFXURLIMPJNXOL-UHFFFAOYSA-N
Smiles
C[N+](C)(C)CCOP(=O)([O-])OC1=CNC2=C1C(=C(C=C2)Br)Cl
Isomeric SMILES
C[N+](C)(C)CCOP(=O)([O-])OC1=CNC2=C1C(=C(C=C2)Br)Cl
PubChem CID
10273073
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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