N-(Phosphonomethyl)iminodiacetic acid hydrate - ≥95% , CAS No.5994-61-6

CAS: 5994-61-6 Cat. No.: P118854 Molecular Weight: 227.11 (anhydrous basis) Beilstein Registry Number: 1795744 EC Number: 227-824-5

GRADE & PURITY ≥95%

Synonyms

DTXSID3027611 | FT-0651303 | AKOS003599930 | N-(phosphonomethyl)iminodiacetic acid | PMIDA | 2-[carboxymethyl(phosphonomethyl)amino]acetic acid | N-(Phosphonomethyl)iminodiacetic acid hydrate | E83010 | N-(Carboxymethyl)-N-(phosphonomethyl)glycine | N-(Ca

Storage

Room temperature

Shipped In

Normal

Overview

N- (phosphonomethyl) iminodiacetic acid hydrate is N- (phosphonomethyl) iminodiacetic acid (PMIDA；; H4pmida). The solubility of PMIDA in various solvents and solvent mixtures has been studied. It is the starting material for the synthesis of N- (phosphonomethyl) iminodiacetate (pmida4-), a multidentate organic ligand. PMIDA undergoes molecular oxygen oxidation in the presence of metal salts to form N- (phosphonomethyl) glycine, also known as glyphosate. H4pmida can form structural units of various three-dimensional inorganic-organic hybrid compounds.

Specifications

Synonyms

DTXSID3027611 | FT-0651303 | AKOS003599930 | N-(phosphonomethyl)iminodiacetic acid | PMIDA | 2-[carboxymethyl(phosphonomethyl)amino]acetic acid | N-(Phosphonomethyl)iminodiacetic acid hydrate | E83010 | N-(Carboxymethyl)-N-(phosphonomethyl)glycine | N-(Ca

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504755437
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755437
• Canonical Smiles: C(C(=O)O)N(CC(=O)O)CP(=O)(O)O
• IUPAC Name: 2-[carboxymethyl(phosphonomethyl)amino]acetic acid
• InChIKey: AZIHIQIVLANVKD-UHFFFAOYSA-N
• INCHI: 1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
• Isomeric SMILES: C(C(=O)O)N(CC(=O)O)CP(=O)(O)O
• WGK Germany: 1
• Molecular Weight: 227.11 (anhydrous basis)
• Beilstein: 1795744
• Reaxy-Rn: 1795744
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1795744&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Organic phosphonic acids Carboxylic acids Organopnictogen compounds Organophosphorus compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Dicarboxylic acid or derivatives - Organophosphonic acid derivative - Organophosphonic acid - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: tertiary amino compound - glycine derivative - phosphonic acids - amino dicarboxylic acid

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

• Melt Point(°C): 215°C
• Molecular Weight: 227.110 g/mol
• XLogP3: -4.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 227.019 Da
• Monoisotopic Mass: 227.019 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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

References

1. Shuibing Wang, Zhizhang Shen, Junxian Gao, Yiqun Qiu, Ji Li, Zhenyu Wang, Jinze Lyu.  (2022)  Adsorption-regeneration process for removing dimethoate and recovering phosphorus with three-dimensional hierarchically porous carbon.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2022.107716]

2. Fu Xibiao, Liu Jun, Ren Zheng, Zhang Siqin, Xiao Fangzhu, Peng Guowen.  (2022)  Introduction of phosphate groups into metal-organic frameworks to synthesize MIL-101(Cr)-PMIDA for selective adsorption of U(VI).  JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY,  331  (2): (889-902).  [PMID:] [10.1007/s10967-021-08161-5]

3. Shuai Sun, Kai Jia, Ge Cheng, Lei Shi, Qiuhong Zhou.  (2025)  Phosphine-Functionalized Aluminum-based Metal Organic Framework for Ultra-Fast and Selective Thorium Capture from Rare Earth Contaminated Wastewater.  Environmental Technology & Innovation,      [PMID:] [10.1016/j.eti.2025.104442]