1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-on

Xanthoxylin

HCID 66654CAS 90-24-4

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Grundinformationen

Standard-SMILES: COc1cc(O)c(C(C)=O)c(OC)c1
InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
Summenformel: C10H12O4
Durchschnittliche Molmasse: 196,2 g/mol
Monoisotopische Masse: 196,07355886

Überblick

Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol.

Namen und Bezeichner

Bevorzugter Name: Xanthoxylin
IUPAC: 1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
Lokaler Name: 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-on
Englischer Name: 2'-HYDROXY-4',6'-DIMETHOXYACETOPHENONE
Summenformel: C10H12O4
Molmasse: 196.2

Namen und Synonyme

Xanthoxylin90-24-4Xanthoxyline1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone2-Hydroxy-4,6-dimethoxyacetophenone2,4-Di-O-methylphloroacetophenonePhloroacetophenone 2,4-dimethyl etherEthanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-Z8RSY5TZPANSC-17392DTXSID10237981RefChem:195188

Weitere Namen anzeigen

xanthoxglin-DIMETHOXY-2'Brevifolin (Zanthoxylum)Xanthoxylin, 10 mM in DMSO

DTXCID60160472201-978-32'-Hydroxy-4',6'-dimethoxyacetophenoneBrevifolin1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-oneBrevifolin (Zanthoxylum)4',6'-dimethoxy-2'-hydroxyacetophenone4,6-Dimethoxy-2-hydroxyacetophenone

Datenbank-Bezeichner

CAS: 90-24-4
PubChem CID: 66654
DTXSID: DTXSID10237981
ChEMBL: CHEMBL450288
ChEBI: CHEBI:10070
UNII: Z8RSY5TZPA
EC Number: 201-978-3
Nikkaji: J4.315J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 204

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point85 - 88 °C

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

134.06 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

135.9 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 80 · 80-84 °C(lit.)
Siedepunkt: 185 °C/20mm · 185°C/20mm
Dichte: 1.172 · 1.172±0.06 g/cm3(Predicted)
Flammpunkt: 185 °C/20mm · 185°C/20mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Soluble in hot methanol.
pka: 9.41 · 9.41±0.15(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
Merck: 14 · 14,10067
BRN: 1285013 · 1285013
Stabilität: Stable under recommended storage conditions., Stable Under Recommended Storage C
InChI: 1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
SMILES: COc1cc(O)c(C(C)=O)c(OC)c1
LogP: 2.933 · 2.933 (est)
CAS Datenbank: 90 · 90-24-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29145090
risk_code: 36/37/38
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen

Verwenden2'-Hydroxy-4',6'-dimethoxyacetophenone is a chemical with potential antibacterial agent effects and urease inhibitory effects as well as synthesis applications.