7-Fluoroquinazolin-4(3H)-one

HCID 135398496CAS 16499-57-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=c1[nH]cnc2cc(F)ccc12
InChIKey: KCORZHJVTZIZFD-UHFFFAOYSA-N
Summenformel: C8H5FN2O
Durchschnittliche Molmasse: 164,14 g/mol

Namen und Bezeichner

Bevorzugter Name: 7-Fluoroquinazolin-4(3H)-one
IUPAC: 7-fluoro-3H-quinazolin-4-one
Englischer Name: 7-Fluoro-4-quinazolone
Summenformel: C8H5FN2O
Molmasse: 164.14

Namen und Synonyme

7-Fluoroquinazolin-4(3H)-one16499-57-3DTXSID60426989RefChem:106097DTXCID80377823634-947-17-Fluoro-4-quinazolone7-Fluoroquinazolin-4-ol7-fluoro-4-hydroxyquinazoline7-FLUORO-3,4-DIHYDROQUINAZOLIN-4-ONE7-FLUORO-3H-QUINAZOLIN-4-ONE1210824-60-4

Weitere Namen anzeigen

EOS-61781BUTTPARK 76\07-327-Fluoro-4-quinazolinol7-Fluoroquinazolin-4-one7-Fluoro-4-quinazolinone7-Fluoroquinazolin-4(3H)one7-FLURO-3H-QUINAZOLIN-4-ONE

7-Fluoroquinazolin-4(1H)-one7-Fluoro-quinazolin-4-ol7-fluoro-1H-quinazolin-4-oneMFCD07689443MFCD056648747-fluoro-3-hydroquinazolin-4-one4(1H)-Quinazolinone, 7-fluoro-7-fluoroquinazoline-4(3H)-one

Datenbank-Bezeichner

CAS: 16499-57-3
PubChem CID: 135398496
ChEMBL: CHEMBL1949849
EC Number: 634-947-1
Nikkaji: J3.017.556E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 41,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Schmelzpunkt: 246 to · 246.0 to 250.0 °C
Siedepunkt: 293.3 · 293.3±42.0 °C(Predicted)
Dichte: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 0.51 · 0.51±0.20(Predicted)
Farbe: White to Gray to Red
InChI: InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
InChIKey: KCORZHJVTZIZFD-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(F)=C2)C(=O)NC=1
CAS Datenbank: 16499 · 16499-57-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

hs_code: 2933599590
hazard_code: Xi
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden7-Fluoro-4-quinazolone is a fluorinated quinazolin-4(3H)-one with poly(ADP-ribose)polymerase-1 (PARP-1) inhibitory activity.It is also used as an intermediate in the preparation of the aurora kinase inhibitor AZD1152 (A808100).