Edetate calcium disodium monohydrate - ≥98% , CAS No.304695-78-1

CAS: 304695-78-1 Cat. No.: E1322986 Formula: Ca(O2CCH2)2NCH2CH2N(CH2CO2Na)2·xH2O Numero EC: 684-183-8 PubChem CID: 6096880

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]
• IUPAC Name: calcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
• InChIKey: JHECKPXUCKQCSH-UHFFFAOYSA-J
• INCHI: 1S/C10H16N2O8.Ca.2Na.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;1H2/q;+2;2*+1;/p-4
• Isomeri SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]
• WGK Germania: 3
• PubChem CID: 6096880

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Trialkylamines Carboxylic acid salts Amino acids Organic calcium salts Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Tertiary amine - Tertiary aliphatic amine - Organic calcium salt - Carboxylic acid - Organic alkali metal salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Organic sodium salt - Organic zwitterion - Organic salt - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 392.280 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 392.012 Da
• Monoisotopic Mass: 392.012 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 293.000
• 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: 5

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