3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione

HCID 658990

Notes Reactions

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Basic information

CAS: 78755-80-3
Standard SMILES: CN1CC(=O)Nc2ccc(F)cc2C1=O
InChIKey: BKHGZIQXTHAVNJ-UHFFFAOYSA-N
Molecular formula: C10H9FN2O2
Average molar mass: 208.19 g/mol
Monoisotopic mass: 208.06480575

Names & identifiers

Preferred name: 3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
IUPAC: 7-fluoro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
English name: 7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
Molecular formula: C10H9FN2O2
Molecular weight: 208.19

Names & synonyms

3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dioneRefChem:486202811-382-078755-80-37-FLUORO-4-METHYL-3,4-DIHYDRO-1H-BENZO[E][1,4]DIAZEPINE-2,5-DIONE7-FLUORO-3,4-DIHYDRO-4-METHYL-1H-1,4-BENZODIAZEPINE-2,5-DIONEFlumazenil EP Impurity D7-fluoro-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dioneFlumazenil dione1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4-methyl-MFCD010630907-fluoro-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Show more names

Flumazenil impurity D (EP)Flumazenil Impurity 4(Flumazenil EP Impurity D)1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4-meth...1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4- Methyl-

5JJ4V0H2YN3,4-DIHYDRO-7-FLUORO-4-METHYL-2H-1,4-BENZODIAZEPINE-2,5(1H)-DIONE7-Fluoro-4-methyl-3,4-dihydro-1H-benzo(E)(1,4)diazepine-2,5-dioneFlumazenil Impurity D7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dioneSMR000039984Flumazenil dione [USP]UNII-5JJ4V0H2YN

Database identifiers

CAS: 78755-80-3
PubChem CID: 658990
DTXSID: DTXSID30349737
ChEMBL: CHEMBL1575282
UNII: 5JJ4V0H2YN
EC Number: 811-382-0
Nikkaji: J1.880.039J

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 49.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 295

Physicochemical properties

Boiling point: 434.5 · 434.5±45.0 °C(Predicted)
Density: 1.315 · 1.315
storage temp.: 2 · 2-8°C
pka: 12.02 · 12.02±0.20(Predicted)
form: powder
color: Peach crystalline needles
FDA UNII: 5 JJ4V0H2YN · 5JJ4V0H2YN
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione, is used as a reactant in the synthetic preparation of 18F-labeled radiotracers for γ-aminobutyric acid A (GABAA) receptor positron emission tomography (PET) imaging.