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Name |
7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione |
EINECS | N/A |
CAS No. | 78755-80-3 | Density | 1.345 g/cm3 |
PSA | 52.90000 | LogP | 0.87280 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H9FN2O2 | Boiling Point | 434.5 °C at 760 mmHg |
Molecular Weight | 208.192 | Flash Point | 216.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione; |
Article Data | 10 |
5-fluoroisatoic anhydride
sarcosine
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
Conditions | Yield |
---|---|
With pyridine at 5℃; for 7h; Reflux; | 76% |
In dimethyl sulfoxide at 157℃; for 2h; | |
With pyridine at 100℃; for 8h; | 5.34 g |
2-amino-5-fluorobenzoic acid
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1,4-dioxane / 1 h / Cooling; Reflux 2: dimethyl sulfoxide / 2 h / 157 °C View Scheme |
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
2-chloro-7-fluoro-4-methyl-3,4-dihydrobenzo[e][1,4]diazepin-5-one
Conditions | Yield |
---|---|
With Dimethyl-p-toluidine; trichlorophosphate In toluene at 100℃; for 2h; | 86% |
With N,N-dimethyl-aniline; trichlorophosphate In acetonitrile at 80 - 90℃; for 3h; Large scale; |
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In 1,4-dioxane at 0 - 20℃; for 4h; Inert atmosphere; | 62% |
Ethyl isocyanoacetate
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
flumazenil
Conditions | Yield |
---|---|
Multistep reaction; |
3-(isocyanomethyl)-5-methyl-1,2,4-oxadiazole
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
Conditions | Yield |
---|---|
Yield given. Multistep reaction; |
5-Ethyl-3-isocyanomethyl-1,2,4-oxadiazole
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
Conditions | Yield |
---|---|
Yield given. Multistep reaction; |
3-(isocyanomethyl)-5-isopropyl-1,2,4-oxadiazole
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
Conditions | Yield |
---|---|
Yield given. Multistep reaction; |
3-(isocyanomethyl)-5-n-propyl-1,2,4-oxadiazole
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
Conditions | Yield |
---|---|
Yield given. Multistep reaction; |
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione
flumazenil
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C 2.1: LHMDS / tetrahydrofuran / 1.5 h / -35 °C 2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / 3 h / -40 - -35 °C 2.3: 98 percent / acetic acid / tetrahydrofuran / 6 h / pH 5 - 7 / Heating View Scheme | |
Multi-step reaction with 3 steps 1.1: 86 percent / phosphorus oxychloride; N,N-dimethyl-p-toluidine / toluene / 2 h / 100 °C 2.1: LHMDS / tetrahydrofuran / 2 h / -30 °C 2.2: N,N-dimethyl-p-toluidine / tetrahydrofuran / -35 °C / pH 7 3.1: acetic acid / tetrahydrofuran / pH 5 / Heating View Scheme |
The systematic name of this chemical is 7-fluoro-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione. With the CAS registry number 78755-80-3, it is also named as 1H-1,4-Benzodiazepine-2,5-dione, 7-fluoro-3,4-dihydro-4-methyl-. In addition, the formula is C10H9FN2O2 and the molecular weight is 208.19.
The other characteristics of 7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.77; (5)ACD/KOC (pH 7.4): 11.77; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 40.62 Å2; (10)Index of Refraction: 1.548; (11)Molar Refractivity: 50.3 cm3; (12)Molar Volume: 158.2 cm3; (13)Polarizability: 19.94×10-24 cm3; (14)Surface Tension: 42.7 dyne/cm; (15)Density: 1.315 g/cm3; (16)Flash Point: 216.6 °C; (17)Enthalpy of Vaporization: 69.07 kJ/mol; (18)Boiling Point: 434.5 °C at 760 mmHg; (19)Vapour Pressure: 9.39E-08 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Fc2cc1c(NC(=O)CN(C1=O)C)cc2
2. InChI:InChI=1/C10H9FN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14)
3. InChIKey:BKHGZIQXTHAVNJ-UHFFFAOYAI
4. Std. InChI:InChI=1S/C10H9FN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14)
5. Std. InChIKey:BKHGZIQXTHAVNJ-UHFFFAOYSA-N