Trisodium N-(1-Carboxylatoethyl)iminodiacetate Hydrate - ≥75% , CAS No.164462-16-2

CAS: 164462-16-2 Cat. No.: T414578 Molecular Weight: 271.11 EC Number: 605-362-9 PubChem CID: 11021984

GRADE & PURITY ≥75%

Synonyms

784K2O81WY | Alanine, N,N-bis(carboxymethyl)-, sodium salt (1:3) | Sodium2,2'-((1-carboxylatoethyl)azanediyl)diacetate | MGDA | UNII-784K2O81WY | T2202 | TrisodiuM N-(1-Carboxylatoethyl)iMinodiacetate Hydrate | DL-Alanine-N,N-diacetic acid trisodium salt

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

784K2O81WY | Alanine, N, N-bis(carboxymethyl)-, sodium salt (1:3) | Sodium2, 2'-((1-carboxylatoethyl)azanediyl)diacetate | MGDA | UNII-784K2O81WY | T2202 | TrisodiuM N-(1-Carboxylatoethyl)iMinodiacetate Hydrate | DL-Alanine-N, N-diacetic acid trisodium salt

Specifications & Purity

≥75%

Storage

Room temperature

Shipped In

Normal

Purity

≥75%

Names and Identifiers

• Pubchem Sid: 504765899
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765899
• Canonical Smiles: CC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;2-[bis(carboxylatomethyl)amino]propanoate
• InChIKey: OHOTVSOGTVKXEL-UHFFFAOYSA-K
• INCHI: 1S/C7H11NO6.3Na/c1-4(7(13)14)8(2-5(9)10)3-6(11)12;;;/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3
• Isomeric SMILES: CC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
• PubChem CID: 11021984
• Molecular Weight: 271.11
• Reaxy-Rn: 15031757

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
            • Level7 Alanine 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 - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Alpha amino acids Tricarboxylic acids and derivatives Trialkylamines Carboxylic acid salts Amino acids Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alanine or derivatives - Alpha-amino acid - Tricarboxylic acid or derivatives - Carboxylic acid salt - Tertiary amine - Amino acid - Tertiary aliphatic amine - Carboxylic acid - Organic alkali metal salt - Organic zwitterion - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic salt - Organic sodium salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Solubility: Soluble in water
• Molecular Weight: 271.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 271.004 Da
• Monoisotopic Mass: 271.004 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3

References

1. Yang Wan, Pan Tengfei, Yang Guang, Zhu Jianbing, Ran Xueqin, Ren Biyun, Zuo Mengnan, Chao Lingfeng, Xia Yingdong, Chen Yonghua.  (2025)  Tailoring interface-anchoring molecules for efficient and stable perovskite solar cells.  Nature Communications,      [PMID:41381432] [10.1038/s41467-025-66225-6]