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Diethylenetriaminepentaacetic Acid Calcium Trisodium Salt Hydrate - 98%, high purity , CAS No.207226-35-5
Basic Description
Synonyms
Calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydrate | CANA3-DTPA | D89939 | AKOS025294872
Specifications & Purity
≥98%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Pentacarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pentacarboxylic 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
Pentacarboxylic 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
Description
This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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.
Names and Identifiers
Pubchem Sid
504768589
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768589
IUPAC Name
calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydrate
INCHI
InChI=1S/C14H23N3O10.Ca.3Na.H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;1H2/q;+2;3*+1;/p-5
InChIKey
AWBWYUNJDQLQGT-UHFFFAOYSA-I
Smiles
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+].[Ca+2]
Isomeric SMILES
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+].[Ca+2]
WGK Germany
3
Alternate CAS
62796-80-9；12111-24-9
PubChem CID
17749130
Molecular Weight
497.36 (as Anhydrous)
Beilstein
8182300
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Hygroscopic
Molecular Weight
515.370 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
14
Rotatable Bond Count
11
Exact Mass
515.042 Da
Monoisotopic Mass
515.042 Da
Topological Polar Surface Area
211.000 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
454.000
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
6
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