Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)

C15H14NNaO4CAS 61618-27-7295.27 g/mol

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NH2O−OOH2ONa+
Carboxylic acidKetonePrimary amine

Properties

Molecular formula
C15H14NNaO4
Molar mass
295.27 g/mol
Exact mass
295.0821 Da
logP
0.92Crippen estimate
Polar surface area
111.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

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
61618-27-7
SMILES
Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1.O.[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

1 names
  • Benzeneacetic acid, 2-amino-3-benzoyl-, monosodium salt, monohydrate

Work with Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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