Pyrroloquinolinequinone disodium salt

C14H4N2Na2O8CAS 122628-50-6374.17 g/mol

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O−OO−ONOOOHOHNNa+Na+
Carboxylic acidKetone

Properties

Molecular formula
C14H4N2Na2O8
Molar mass
374.17 g/mol
Exact mass
373.9763 Da
logP
-0.21Crippen estimate
Polar surface area
174.7 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
3

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
122628-50-6
SMILES
[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c21.[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
  • 1H-Pyrrolo[2,3-F]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2)
  • 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, disodium salt
  • BioPQQ

Work with Pyrroloquinolinequinone disodium salt

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.

Pyrroloquinoline quinone72909-34-3Free acid

Similar compounds

4-Chlorophthalic acid monosodium salt56047-23-536 % similar Magnesium orotate34717-03-831 % similar Potassium phthalate29801-94-330 % similar Potassium hydrogen phthalate877-24-730 % similar Chelidamic acid138-60-330 % similar 5-Sodiosulfoisophthalic acid6362-79-430 % similar 5-Sulfoisophthalic acid sodium salt7800-91-130 % similar 1H-Pyrrolo(2,3-c)pyridine-2-carboxylic acid24334-20-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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