4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

HCID 3725575

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Grundinformationen

CAS: 3415-35-8
Standard-SMILES: CN1CC(=O)Nc2ccccc2C1=O
InChIKey: ZVHUQIMPAVOVTR-UHFFFAOYSA-N
Summenformel: C10H10N2O2
Durchschnittliche Molmasse: 190,2 g/mol
Monoisotopische Masse: 190,07422756

Namen und Bezeichner

Bevorzugter Name: 4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
IUPAC: 4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
Englischer Name: 4-Methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
Summenformel: C10H10N2O2
Molmasse: 190.2

Namen und Synonyme

3,4-Dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dioneRefChem:524999898-929-73415-35-84-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione4-methyl-3,4-dihydro-1h-benzo[e][1,4]diazepine-2,5-dione4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dioneMFCD008353451H-1,4-Benzodiazepine-2,5-dione,3,4-dihydro-4-methyl-1H-1,4-BENZODIAZEPINE-2,5-DIONE, 3,4-DIHYDRO-4-METHYL-MLS001195424

Weitere Namen anzeigen

SCHEMBL5068051SCHEMBL72656904-Methyl-3,4-dihydrobenzo[e][1,4]diazepine-2,5-dioneCHEMBL1892923DTXSID70395576ZVHUQIMPAVOVTR-UHFFFAOYSA-NHMS1646O03HMS2884M05

Datenbank-Bezeichner

CAS: 3415-35-8
PubChem CID: 3725575
DTXSID: DTXSID70395576
ChEMBL: CHEMBL1892923
EC Number: 898-929-7
Nikkaji: J1.937.122K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 49,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 265

Experimentelle und physikochemische Eigenschaften

Solubility>28.5 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 223 · 223-226 °C(Solv: ethanol (64-17-5))
Siedepunkt: 430.7 · 430.7±38.0 °C(Predicted)
Dichte: 1.234 · 1.234±0.06 g/cm3(Predicted)
pka: 13.2 · 13.20±0.20(Predicted)

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

hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden3,4-Dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione is used as a reactant in the synthetic preparation and cyclopropanation of 3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-diones.