6,7-Dimethoxy-3H-quinazolin-4-one

HCID 135495016

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Grundinformationen

CAS: 13794-72-4
Standard-SMILES: COc1cc2nc[nH]c(=O)c2cc1OC
InChIKey: DMSRMHGCZUXCMJ-UHFFFAOYSA-N
Summenformel: C10H10N2O3
Durchschnittliche Molmasse: 206,2 g/mol
Monoisotopische Masse: 206,06914218

Namen und Bezeichner

Bevorzugter Name: 6,7-Dimethoxy-3H-quinazolin-4-one
IUPAC: 6,7-dimethoxy-3H-quinazolin-4-one
Englischer Name: 6,7-Dimethoxy-3,4-dihydroquinazoline-4-one
Summenformel: C10H10N2O3
Molmasse: 206.2

Namen und Synonyme

6,7-Dimethoxy-3H-quinazolin-4-oneRefChem:538692635-063-913794-72-46,7-dimethoxy-1H-quinazolin-4-one6,7-Dimethoxy-3,4-dihydroquinazolin-4-one6,7-dimethoxyquinazolin-4-ol6,7-Dimethoxy-3,4-dihydroquinazoline-4-one6,7-dimethoxyquinazolin-4(3h)-one6,7-dimethoxyquinazolin-4(1H)-one6,7-DIMETHOXYQUINAZOLINE-4-ONE6,7-dimethoxy-4-quinazolone

Weitere Namen anzeigen

6,7-diMethoxy-4-hydroxyquinazolineFruquentinibBUTTPARK 47\08-40Gefitinib iMpurity EGefitinib Impurity 4Gefitinib interMediate IIN,N,3,9-tetramethylaniline6,7-DiMethoxy-1H-quinazol...

6,7-dimethoxy-4(1h)-quinazolinone6,7-dimethoxy-4(3h)-quinazolinoneGefitinib ImpurityMFCD015701474(1H)-Quinazolinone, 6,7-dimethoxy-4(3H)-QUINAZOLINONE, 6,7-DIMETHOXY-6,7-Dimethoxyquinazoline-4(3H)-oneSCHEMBL8917

Datenbank-Bezeichner

CAS: 13794-72-4
PubChem CID: 135495016
DTXSID: DTXSID60363547
ChEMBL: CHEMBL1949861
UNII: V6TY85H8PJ
EC Number: 635-063-9
Nikkaji: J1.102.430K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 59,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 280

Physikochemische Eigenschaften

Schmelzpunkt: 309 · 309-311°C
Siedepunkt: 374.1 · 374.1±52.0 °C(Predicted)
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly, Heated), Methanol (Slightly)
Aggregatzustand: Solid
pka: 1.46 · 1.46±0.20(Predicted)
Farbe: Pale Beige
InChI: InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
InChIKey: DMSRMHGCZUXCMJ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C(OC)=C2)C(=O)NC=1
CAS Datenbank: 13794 · 13794-72-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (88.4%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (88.4%)

Sicherheitsdaten

hs_code: 29334900
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-25-24
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Beschreibung6,7-Dimethoxy-3,4-dihydroquinazoline-4-one is a white to near-white powder to crystals that is a by-product of the gefitinib manufacturing process and is a gefitinib impurity. It can be used as standard reagent or organic synthesis reagent.