Etidronic acid monohydrate(HEDP) - ≥96% , CAS No.25211-86-3

CAS: 25211-86-3 Cat. No.: E107455 Molecular Weight: 224.04 EC Number: 629-385-9

GRADE & PURITY ≥96%

Synonyms

DTXSID8040800 | Etidronic acid monohydrate RS [USP] | FT-0647925 | Etidronate hydrate | (1-hydroxy-1-phosphonoethyl)phosphonic acid;hydrate | NCGC00255645-01 | 4SQ327I33M | 1-Hydroxyethylidene-1,1-diphosphonic acid monohydrate | Q27260444 | CAS-25211-86-3

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

Etidronic acid monohydrate also known as 1-hydroxyethylidenediphosphonic acid (HEDP) is an organophosphonic acid that can be used to surface functionalize NaY molecular sieves. HEDP/NaY can be used as a catalyst for n-butyl acetate production via esterification. It can be also employed as a chelating agent in the synthesis of metal-ligand complexes.

Specifications

Synonyms

DTXSID8040800 | Etidronic acid monohydrate RS [USP] | FT-0647925 | Etidronate hydrate | (1-hydroxy-1-phosphonoethyl)phosphonic acid;hydrate | NCGC00255645-01 | 4SQ327I33M | 1-Hydroxyethylidene-1, 1-diphosphonic acid monohydrate | Q27260444 | CAS-25211-86-3

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504767143
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767143
• Canonical Smiles: CC(O)(P(=O)(O)O)P(=O)(O)O.O
• IUPAC Name: (1-hydroxy-1-phosphonoethyl)phosphonic acid;hydrate
• InChIKey: KKNZXUHBWLPUFN-UHFFFAOYSA-N
• INCHI: 1S/C2H8O7P2.H2O/c1-2(3,10(4,5)6)11(7,8)9;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);1H2
• Isomeric SMILES: CC(O)(P(=O)(O)O)P(=O)(O)O.O
• WGK Germany: 2
• RTECS: SZ8562100
• Alternate CAS: 2809-21-4
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 224.04
• Reaxy-Rn: 6008350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6008350&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Hygroscopic
• Molecular Weight: 224.040 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 223.985 Da
• Monoisotopic Mass: 223.985 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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

XLogP3

References

1. Baining Lin, Yuxin Zhang, Yifan Zhu, Yingping Zou, Yingjie Hu, Xuhong Du, Huasheng Xie, Kang Wang, Yonghua Zhou.  (2020)  Phosphor-doped graphitic carbon nitride-supported Pd as a highly efficient catalyst for styrene hydrogenation.  CATALYSIS COMMUNICATIONS,      [PMID:] [10.1016/j.catcom.2020.106094]