Khellin

C14H12O5CAS 82-02-0260.24 g/mol

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Ether

Properties

Molecular formula
C14H12O5
Molar mass
260.24 g/mol
Exact mass
260.0685 Da
Density
1.44 g/mL
Melting point
154.5 °C (decomposes)
Boiling point
180–200 °C (at 0.05 Torr)
logP
2.86Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, P501

Identifiers

CAS number
82-02-0
SMILES
COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey
HSMPDPBYAYSOBC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

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Names and synonyms

47 names · show all
  • 5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-
  • 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
  • Amicardine
  • Ammipuran
  • Ammivin
  • Ammivisnagen
  • Benecardin
  • Cardio-khellin
  • Corafurone
  • 5,8-Dimethoxy-2-methyl-6,7-furanochromone
  • 5,8-Dimethoxy-2-methyl-4′,5′-furano-6,7-chromone
  • 5,8-Dimethoxy-2-methyl-4′,5′-furo-6,7-chromone
  • 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz[f]indene
  • 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g][1]benzopyran
  • 4,9-Dimethoxy-7-methyl-5-oxofuro[3,2-g]-1,2-chromene
  • Eskel
  • Kelamin
  • Kelicor
  • Kelicorin
  • Keloid
  • Khelfren
  • Khelisem
  • Khelloyd
  • Lynamine
  • Methafrone
  • Norkel
  • Simeskellina
  • Vasokellina
  • Visammin
  • Viscardan
  • Visnagalin
  • Visnagen
  • Benekardin
  • Amikellin
  • Medekellin
  • Kellosal
  • Ammispasmin
  • Kalangin
  • Gynokhellin
  • Khelline I
  • Coronin
  • Hkelfren
  • Gynokhellan
  • Amicardien
  • NSC 25509
  • NSC 37744
  • NSC 8519

Work with Khellin

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

Visnagin82-57-565 % similar Isopimpinellin482-27-952 % similar Pimpinellin131-12-448 % similar Tangeretin481-53-842 % similar 8-Methoxypsoralen298-81-742 % similar Nobiletin478-01-341 % similar Bergapten484-20-839 % similar Phellopterin2543-94-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia