chempirical

Psoralen

C11H6O3CAS 66-97-7186.17 g/mol

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Properties

Molecular formula
C11H6O3
Molar mass
186.17 g/mol
Exact mass
186.0317 Da
Melting point
163–164 °C
Boiling point
130–140 °C
logP
2.54Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Identifiers

CAS number
66-97-7
SMILES
O=c1ccc2cc3ccoc3cc2o1
InChIKey
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
InChI
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

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Names and synonyms

10 names
  • 7H-Furo[3,2-g][1]benzopyran-7-one
  • Furocoumarin
  • Ficusin
  • Furo[4′,5′:6,7]coumarin
  • Psoralene
  • 2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, δ-lactone
  • Furo[2′,3′:7,6]coumarin
  • 6,7-Furanocoumarin
  • NSC 404562
  • Prosuler

Work with Psoralen

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aesculetin305-01-155 % similar Xanthotoxol2009-24-751 % similar Bergaptol486-60-251 % similar Scoparone120-08-150 % similar 7-Methylcoumarin2445-83-250 % similar Herniarin531-59-950 % similar Umbelliferone93-35-650 % similar 6-Methylcoumarin92-48-849 % similar

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

Same formula

Angelicin523-50-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia