Bergaptol

HCID 5280371CAS 486-60-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=c1ccc2c(O)c3ccoc3cc2o1
InChIKey: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Summenformel: C11H6O4
Durchschnittliche Molmasse: 202,16 g/mol
Monoisotopische Masse: 202,02660867

Überblick

Bergaptol is a member of psoralens and a 5-hydroxyfurocoumarin. It is a conjugate acid of a bergaptol(1-).

Namen und Bezeichner

Bevorzugter Name: Bergaptol
IUPAC: 4-hydroxyfuro[3,2-g]chromen-7-one
Englischer Name: BERGAPTOL
Summenformel: C11H6O4
Molmasse: 202.16

Namen und Synonyme

Bergaptol486-60-25-Hydroxypsoralen4-Hydroxy-7H-furo[3,2-g]chromen-7-one5-Hydroxyfuranocoumarin4-hydroxyfuro[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-KTC8ANI30F7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy-NSC-341958CHEBI:17377DTXSID40197564

Weitere Namen anzeigen

4-HYDROXYPSORALENNSC 341958BergaptolcBERGAPTOL hplcBERGAPTOL WITH HPLC

5-hydroxy-2H-furo[3,2-g]chromen-2-one4-Hydroxy-7H-furo(3,2-g)chromen-7-one4-hydroxyfuro(3,2-g)chromen-7-one5-hydroxy-2H-furo(3,2-g)chromen-2-oneRefChem:119056DTXCID001200554-HydroxybergaptenPsoralin, 5-hydroxy-

Datenbank-Bezeichner

CAS: 486-60-2
PubChem CID: 5280371
DTXSID: DTXSID40197564
ChEMBL: CHEMBL242711
ChEBI: CHEBI:17377
UNII: KTC8ANI30F
EC Number: 803-802-6
Nikkaji: J12.566K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 59,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 312

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 287 · 287-290°C
Siedepunkt: 311.9 · 311.9±11.0 °C(Predicted)
Dichte: 1.526 · 1.526±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 6.8 · 6.80±0.20(Predicted)
Farbe: Pale Beige to Pale Brown
BRN: 190104 · 190104
LogP: 1.405 · 1.405 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 22-36
hazard_code: Xn
safety_code: 22-24/25-26

Chemie und Industrie

Anwendungen

VerwendenA hydroxylated psoralen that acts as a potent inhibitors of debenzylation activity of CYP3A4 enzyme with an IC50 value of 24.92 and 42.93 μM, respectively. Recent studies suggest that it may have antiproliferative and anticancer properties.