chempirical

Aesculetin

C9H6O4CAS 305-01-1178.14 g/mol

Open in Covalent MOL file
OOHOHO
Phenol

Properties

Molecular formula
C9H6O4
Molar mass
178.14 g/mol
Exact mass
178.0266 Da
Density
1.56 g/mL
Melting point
276 °C
logP
1.20Crippen estimate
Polar surface area
70.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Identifiers

CAS number
305-01-1
SMILES
O=c1ccc2cc(O)c(O)cc2o1
InChIKey
ILEDWLMCKZNDJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

Weigh it out

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Names and synonyms

12 names
  • 2H-1-Benzopyran-2-one, 6,7-dihydroxy-
  • Coumarin, 6,7-dihydroxy-
  • Esculetin
  • 6,7-Dihydroxy-2H-1-benzopyran-2-one
  • Cichorigenin
  • Cichoriin aglycon
  • 6,7-Dihydroxycoumarin
  • Esculetol
  • Esculin aglycon
  • Asculetine
  • NSC 26428
  • 6,7-Dihydroxy-2-benzopyrone

Work with Aesculetin

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

Isoscopoletin776-86-366 % similar Scopoletin92-61-566 % similar Umbelliferone93-35-661 % similar Demethylsuberosin21422-04-856 % similar Psoralen66-97-755 % similar 7-Methylcoumarin2445-83-252 % similar Scoparone120-08-151 % similar Herniarin531-59-951 % similar

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

Same formula

5,7-Dihydroxychromone31721-94-5 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid4792-29-4 Ninhydrin485-47-2 Daphnetin486-35-1

Elsewhere

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