Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3)

C12H18Na4O17CAS 6132-05-4526.22 g/mol

Open in Covalent MOL file
O−OOHO−OO−OO−OOHOOHOHOH2OH2OH2ONa+Na+Na+Na+
AlcoholCarboxylic acid

Properties

Molecular formula
C12H18Na4O17
Molar mass
526.22 g/mol
Exact mass
526.0135 Da
logP
-2.83Crippen estimate
Polar surface area
163.6 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
6132-05-4
SMILES
[O-]C(=O)CC(O)(CC([O-])=O)C([O-])=O.[O-]C(=O)CC(O)(CC(=O)O)C(=O)O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

3 names
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3)
  • Citric acid, disodium salt, sesquihydrate
  • 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, disodium salt, hydrate (2:3)

Work with Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt Clostilbegit50-41-9Salt

Similar compounds

Calcium citrate malate142606-53-943 % similar Sodium 2-phosphono-1,2,4-butanetricarboxylate40372-66-542 % similar Disodium EDTA dihydrate6381-92-641 % similar Disodium nitrilotriacetate15467-20-636 % similar Disodium propanedioate hydrate26522-85-036 % similar Sodium succinate hexahydrate6106-21-436 % similar Disodium ethylenediaminetetraacetate139-33-335 % similar Trisodium EDTA150-38-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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