(1H,3H)-chinazolin-2,4-dion

Quinazolinedione

HCID 64048CAS 86-96-4

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Grundinformationen

Standard-SMILES: O=c1[nH]c(=O)c2ccccc2[nH]1
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292743

Überblick

1H-Quinazoline-2,4-dione is a member of quinazolines.

Namen und Bezeichner

Bevorzugter Name: Quinazolinedione
IUPAC: 1H-quinazoline-2,4-dione
Lokaler Name: (1H,3H)-chinazolin-2,4-dion
Englischer Name: Benzoyleneurea
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

86-96-42,4(1H,3H)-QuinazolinedioneBenzouracilQuinazolinedioneQuinazoline-2,4-dioneUrea, benzoylene-1,2,3,4-Tetrahydroquinazoline-2,4-dione2,4-Dioxotetrahydroquinazoline18K00A531C2,4-QuinazolinedioneDTXSID30235343RefChem:443659

Weitere Namen anzeigen

ghkoACEEARACHEN-ACHEacetylhydrolaseBenzoyleneurea 97%

DTXCID30157834Benzoyleneureaquinazoline-2,4(1H,3H)-dioneQuinazoline-2,4-diol1H-Quinazoline-2,4-dione2,4-Dihydroxyquinazoline2-Keto-4-quinazolinoneMFCD00006699

Datenbank-Bezeichner

CAS: 86-96-4
PubChem CID: 64048
DTXSID: DTXSID30235343
ChEMBL: CHEMBL421646
ChEBI: CHEBI:198582
UNII: 18K00A531C
EC Number: 201-712-6
Nikkaji: J11.614I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 58,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 227

Experimentelle und physikochemische Eigenschaften

Pesticides · 2 Einträge

Pesticide -> transformation product

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Solubility>24.3 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · 300 °C(lit.)
Siedepunkt: 288.82 °C · 288.82°C (rough estimate)
Dichte: 1.3264 · 1.3264 (rough estimate)
Brechungsindex: 1.577 · 1.5770 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 10 mg/mL · ammonium hydroxide: soluble10mg/mL
pka: 11.12 · 11.12±0.20(Predicted)
Aggregatzustand: Solid
Farbe: Off-White to Pale Grey
BRN: 383776 · 383776
InChI: 1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChIKey: SDQJTWBNWQABLE-UHFFFAOYSA-N
SMILES: O=C1NC(=O)c2ccccc2N1
CAS Datenbank: 86 · 86-96-4(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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 2
hs_code: 29242100
RTECS-Nr.: VA1390000
safety_code: 24/25-22
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Anwendungen

VerwendenBenzoyleneurea scaffold was used in the synthesis of novel protein geranylgeranyltransferase-I inhibitors. It was used to study the mechanism of inactivation of chymotrypsin and other serine proteases by benzoxazinones.