4-Nitrophenyl Phosphate Di(tris) Salt Hydrate [Substrate for Phosphatase] - ≥90%(T) , CAS No.68189-42-4

CAS: 68189-42-4 Cat. No.: N159885 Molecular Weight: 461.36 EC Number: 269-198-6

GRADE & PURITY ≥90%(T)

Synonyms

4-Nitrophenyl phosphate bis(tris) salt, for the determination of phosphatase, >=97.0% (enzymatic) | HY-116022B | p-Nitrophenyl phosphate di(tris(hydroxymethyl)methylamine) salt | Mono(p-nitrophenyl) phosphate 2-amino-2-(hydroxymethyl)-1,3-propanediol salt

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-Nitrophenyl phosphate bis(tris) salt, for the determination of phosphatase, >=97.0% (enzymatic) | HY-116022B | p-Nitrophenyl phosphate di(tris(hydroxymethyl)methylamine) salt | Mono(p-nitrophenyl) phosphate 2-amino-2-(hydroxymethyl)-1, 3-propanediol salt

Specifications & Purity

≥90%(T)

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

≥90%(T)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;(4-nitrophenyl) dihydrogen phosphate
• InChIKey: XXAXKCWOTRABOW-UHFFFAOYSA-N
• INCHI: 1S/C6H6NO6P.2C4H11NO3/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*5-4(1-6,2-7)3-8/h1-4H,(H2,10,11,12);2*6-8H,1-3,5H2
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
• Molecular Weight: 461.36
• Reaxy-Rn: 29414972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29414972&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphomonoesters
            • Level7 Phenyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates - Aryl phosphomonoesters
• Direct Parent: Phenyl phosphates
• Alternative Parents: Nitrobenzenes Phenoxy compounds Nitroaromatic compounds 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenyl phosphate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - 1,2-aminoalcohol - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Primary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
• 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: Light Sensitive,Heat Sensitive
• Molecular Weight: 461.360 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 461.141 Da
• Monoisotopic Mass: 461.141 Da
• Topological Polar Surface Area: 286.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 304.000
• 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: 3

XLogP3