chempirical

Calconcarboxylic acid

C21H14N2O7SCAS 3737-95-9438.41 g/mol

Open in Covalent MOL file
OHONNOHSOOHOHO
AzoCarboxylic acidPhenolSulfonic acid

Properties

Molecular formula
C21H14N2O7S
Molar mass
438.41 g/mol
Exact mass
438.0522 Da
logP
4.76Crippen estimate
Polar surface area
156.8 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
3737-95-9
SMILES
O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O
InChIKey
MVQBFZXBLLMXGS-UHFFFAOYSA-N
InChI
InChI=1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)

Weigh it out

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

Names and synonyms

14 names · show all
  • 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]-
  • 2-Naphthoic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthyl)azo]-
  • 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthalenyl)azo]-
  • 3-Hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]-2-naphthalenecarboxylic acid
  • NN
  • Patton-Reeder indicator
  • 2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acid
  • Calcon-3-carboxylic acid
  • Patton and Reeder's indicator
  • Kalces
  • 2-Hydroxy-1-(2-hydroxy-4-sulpho-1-naphthylazo)-3-naphthoic acid
  • NSC 97307
  • Cal-red
  • 3-Hydroxy-4-(2-hydroxy-4-sulfo-1-naphthylazo)-2-naphthalenecarboxylic acid

Work with Calconcarboxylic 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

Pamoic acid130-85-846 % similar C.I. Mordant black 172538-85-445 % similar 1,4-Dihydroxy-2-naphthoic acid31519-22-944 % similar Hydroxynaphthol blue63451-35-444 % similar 2-Sulfobenzoic acid632-25-743 % similar 1-Amino-2-naphthol-4-sulfonic acid116-63-243 % similar 9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid145-48-242 % similar 3-Hydroxy-2-naphthoic acid92-70-642 % similar

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

Elsewhere

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