chempirical

N-Methyl J acid

C11H11NO4SCAS 22346-43-6253.27 g/mol

Open in Covalent MOL file
HNOHSOOHO
PhenolSecondary amineSulfonic acid

Properties

Molecular formula
C11H11NO4S
Molar mass
253.27 g/mol
Exact mass
253.0409 Da
logP
1.83Crippen estimate
Polar surface area
86.6 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
2

Identifiers

CAS number
22346-43-6
SMILES
CNc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey
ZCNCWYFISJTFHB-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4S/c1-12-8-2-3-10-7(4-8)5-9(6-11(10)13)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 2-Naphthalenesulfonic acid, 4-hydroxy-7-(methylamino)-
  • 4-Hydroxy-7-(methylamino)-2-naphthalenesulfonic acid
  • 6-(Methylamino)-1-hydroxy-3-naphthalenesulfonic acid
  • 5-Hydroxy-2-(methylamino)-7-naphthalenesulfonic acid
  • N-Methyl I acid
  • 1-Hydroxy-6-(methylamino)-3-naphthalenesulfonic acid
  • 6-(Methylamino)-1-naphthol-3-sulfonic acid
  • 7-(Methylamino)-4-hydroxy-2-naphthalenesulfonic acid
  • N-Methyl(7-amino-4-hydroxynaphthalene-2-sulfonic acid)
  • 2-(N-Methylamino)-5-hydroxynaphthalene-7-sulfonic acid

Work with N-Methyl J acid

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

1-Naphthol-3,6-disulfonic acid578-85-868 % similar Phenyl J acid119-40-468 % similar 7,7′-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid]134-47-468 % similar 7-Amino-4-hydroxy-2-naphthalenesulfonic acid87-02-560 % similar 7-Acetamido-4-hydroxy-2-naphthalenesulfonic acid6334-97-055 % similar Phenyl γ-acid119-19-754 % similar 4-Hydroxy-6-[(3-sulfophenyl)amino]-2-naphthalenesulfonic acid25251-42-753 % similar Chromotropic acid148-25-450 % similar

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

Same formula

Actinoquinol15301-40-3 Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate205873-28-5 Woodward'S reagent K4156-16-5

Elsewhere

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