chempirical

Edans

C12H14N2O3SCAS 50402-56-7266.31 g/mol

Open in Covalent MOL file
H2NHNSOOOH
Primary amineSecondary amineSulfonic acid

Properties

Molecular formula
C12H14N2O3S
Molar mass
266.31 g/mol
Exact mass
266.0725 Da
logP
1.46Crippen estimate
Polar surface area
92.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
4

Identifiers

CAS number
50402-56-7
SMILES
NCCNc1cccc2c(S(=O)(=O)O)cccc12
InChIKey
SJQRQOKXQKVJGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)

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Names and synonyms

3 names
  • 1-Naphthalenesulfonic acid, 5-[(2-aminoethyl)amino]-
  • 5-[(2-Aminoethyl)amino]-1-naphthalenesulfonic acid
  • 1,5-EDANS

Work with Edans

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

Armstrong'S acid81-04-959 % similar 1,5-Naphthalenedisulfonic acid, hydrate (1:4)211366-30-254 % similar Laurent acid84-89-953 % similar L Acid117-59-950 % similar N-1-Naphthylethylenediamine dihydrochloride1465-25-450 % similar 2-Naphthylamine-4,8-disulfonic acid131-27-149 % similar Naphthalene-1-sulfonic acid85-47-249 % similar 2-Amino-1,5-naphthalenedisulfonic acid117-62-448 % similar

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

Elsewhere

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