10mM in Water for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical 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] |
|---|---|
| IUPAC Name | calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydrate |
| InChIKey | AWBWYUNJDQLQGT-UHFFFAOYSA-I |
| 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 |
| 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 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| 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 |
| 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 |
