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2-(N-Hexadecanoylamino)-4-nitrophenylphosphocholine hydroxide , CAS No.60438-73-5

COA

Cas Number: 60438-73-5
Molecular Weight: 575.67
PubChem CID: 173737

In stock

Item Number

H276065

Grouped product items
SKU	Size	Availability	Price	Qty
H276065-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$204.90
H276065-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,610.90

Indicator used in the detection and diagnosis of Niemann-Pick disease.

Basic Description

Synonyms	(2-((Hydroxy(4-nitro-2-(palmitoylamino)phenoxy)phosphinyl)oxy)ethyl)trimethylammonium hydroxide \| 2-((Hydroxy(4-nitro-2-((1-oxohexadecyl)amino)phenoxy)phosphinyl)oxy)-N,N,N-trimethylethanaminium, hydroxide \| 2-N-HEXADECANOYLAMINO-4-NITROPHENYLPHOSPHORYLCH
Storage Temp	Store at -20°C,Desiccated
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

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	Anilides Nitrobenzenes Phenoxy compounds N-arylamides Nitroaromatic compounds Monoalkyl phosphates Fatty amides Tetraalkylammonium salts Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic oxoanionic compounds Hydrocarbon derivatives Organic salts Carbonyl compounds Organopnictogen compounds Amines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phosphocholine - Nitrobenzene - Anilide - Nitroaromatic compound - Phenoxy compound - N-arylamide - Monoalkyl phosphate - Monocyclic benzene moiety - Fatty amide - Organic phosphoric acid derivative - Phosphoric acid ester - Fatty acyl - Alkyl phosphate - Benzenoid - Tetraalkylammonium salt - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organooxygen compound - Organic oxide - Organic hydroxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Aromatic homomonocyclic 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
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

Names and Identifiers

IUPAC Name	2-[[2-(hexadecanoylamino)-4-nitrophenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;hydroxide
INCHI	InChI=1S/C27H48N3O7P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)28-25-23-24(29(32)33)19-20-26(25)37-38(34,35)36-22-21-30(2,3)4;/h19-20,23H,5-18,21-22H2,1-4H3,(H-,28,31,34,35);1H2
InChIKey	CDTKXKMMWVIQDN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])OP(=O)(O)OCC[N+](C)(C)C.[OH-]
Isomeric SMILES	CCCCCCCCCCCCCCCC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])OP(=O)(O)OCC[N+](C)(C)C.[OH-]
Molecular Weight	575.67
Reaxy-Rn	4109203
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4109203&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	DMSO, water
Molecular Weight	575.700 g/mol
XLogP3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	21
Exact Mass	575.334 Da
Monoisotopic Mass	575.334 Da
Topological Polar Surface Area	132.000 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	712.000
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	2

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