chempirical

Sodium gentisate

C7H5NaO4CAS 4955-90-2176.10 g/mol

Open in Covalent MOL file
O−OOHHONa+
Carboxylic acidPhenol

Properties

Molecular formula
C7H5NaO4
Molar mass
176.10 g/mol
Exact mass
176.0086 Da
logP
0.42Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
1

Identifiers

CAS number
4955-90-2
SMILES
[O-]C(=O)c1cc(O)ccc1O.[Na+]
InChIKey
MQRZBXFDUSHBHI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);

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Names and synonyms

24 names · show all
  • Benzoic acid, 2,5-dihydroxy-, sodium salt (1:1)
  • Gentisic acid, monosodium salt
  • Benzoic acid, 2,5-dihydroxy-, monosodium salt
  • Casate sodium
  • Gensalate sodium
  • Gentasol
  • Gentisan
  • Gentisate sodium
  • 5-Hydroxysalicylate sodium
  • Sodium 2,5-dihydroxybenzoate
  • Sodium-gent
  • Gentisod
  • Legential
  • Casate
  • Gabail
  • Nagent
  • Gentalpin
  • Nagentis
  • Gentidol
  • Gentinatre
  • Gentisinic acid sodium salt
  • Gentisic acid sodium salt
  • Gentisine UCB
  • 2,5-Dihydroxybenzoic acid sodium

Work with Sodium gentisate

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

Similar compounds

Olsalazine sodium6054-98-467 % similar Sodium salicylate54-21-762 % similar Sodium 3-hydroxy-2-naphthoate14206-62-359 % similar Sodium P-hydroxybenzoate114-63-656 % similar Gentisic acid490-79-954 % similar Sodium P-aminosalicylate133-10-854 % similar 2′,5′-Dihydroxypropiophenone938-46-553 % similar C.I. Mordant yellow 106054-99-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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