1-isobutyl-1H-imidazo[4,5-c]quinoline-5-oxide

HCID 11831572

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Grundinformationen

CAS: 99010-63-6
Standard-SMILES: CC(C)Cn1cnc2c[n+]([O-])c3ccccc3c21
InChIKey: RBKTVDLDAPUNMV-UHFFFAOYSA-N
Summenformel: C14H15N3O
Durchschnittliche Molmasse: 241,29 g/mol
Monoisotopische Masse: 241,1215121

Namen und Bezeichner

Bevorzugter Name: 1-isobutyl-1H-imidazo[4,5-c]quinoline-5-oxide
IUPAC: 1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
Englischer Name: Imiquimod Related Compound B (25 mg) (1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide)
Summenformel: C14H15N3O
Molmasse: 241.29

Namen und Synonyme

99010-63-6Desamino Imiquimod N-Oxide1-isobutyl-1H-imidazo[4,5-c]quinoline-5-oxide1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-iumHRF2WX8EPT1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide1H-Imidazo[4,5-c]quinoline, 1-(2-methylpropyl)-, 5-oxide1-Isobutyl-1H-imidazo(4,5-C)quinoline N-oxide1-(2-Methylpropyl)-5-oxidoimidazo(4,5-C)quinolin-5-ium1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-5-ium-5-olate1H-Imidazo(4,5-C)quinoline, 1-(2-methylpropyl)-, 5-oxide1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-Oxide (Desaminoimiquimod N-Oxide)

Weitere Namen anzeigen

Imiquimod USP RC BImiquimod Impurity BIMiquiMod Related CoMpound BImiquimod USP related Substance B1-Isobutyl-1H-imidazo[4,5-c]quinoline N-oxideImiquimod Impurity 2 (Imiquimod Related Compound B)

1-Isobutyl-1H-imidazo[4,5-c]quinoline 5-oxide; Imiquimod Related Compound BImiquimod Impurity 1UNII-HRF2WX8EPTDexamethasone Impurity 36SCHEMBL3192664SCHEMBL30601125DTXSID70474153Imiquimod USP Related Compound B

Datenbank-Bezeichner

CAS: 99010-63-6
PubChem CID: 11831572
DTXSID: DTXSID70474153
UNII: HRF2WX8EPT
EC Number: 695-357-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 43,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 297

Physikochemische Eigenschaften

Schmelzpunkt: 211 · 211-214℃ (methanol ethyl ether )
Siedepunkt: 452.8 · 452.8±55.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.16 · 4.16±0.30(Predicted)
Aggregatzustand: Solid
Farbe: Pale Yellow to Light Yellow
Major Application: pharmaceutical (small molecule)
InChI: 1S/C14H15N3O/c1-10(2)7-16-9-15-12-8-17(18)13-6-4-3-5-11(13)14(12)16/h3-6,8-10H,7H2,1-2H3
InChIKey: RBKTVDLDAPUNMV-UHFFFAOYSA-N
SMILES: [n+]1(c2c(c3[n](cnc3c1)CC(C)C)cccc2)[O-]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2934990002
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenDesamino Imiquimod N-Oxide (Imiquimod USP Related Compound B) is a pharmacologically active compound related to Imiquimod (I475000), an immune response modifier. It stimulates the production of Interferon-a.