CAS No.78755-80-3,7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78755-80-3
Name:	7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
Article Data:	10

Formula:	C₁₀H₉FN₂O₂
Molecular Weight:	208.192
Synonyms:	7-Fluoro-3,4-dihydro-4-methyl-1H-1,4-benzodiazepine-2,5-dione;
Density:	1.345 g/cm³
Boiling Point:	434.5 °C at 760 mmHg
Flash Point:	216.6 °C
PSA:	52.90000
LogP:	0.87280

Synthetic route

: 321-69-7
5-fluoroisatoic anhydride

: 107-97-1
sarcosine

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

Conditions

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

: 446-08-2
2-amino-5-fluorobenzoic acid

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

Conditions

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

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 193693-31-1
2-chloro-7-fluoro-4-methyl-3,4-dihydrobenzo[e][1,4]diazepin-5-one

Conditions

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;

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 1198204-53-3
7-fluoro-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In 1,4-dioxane at 0 - 20℃; for 4h; Inert atmosphere;	62%

: 2999-46-4
Ethyl isocyanoacetate

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
Multistep reaction;

: 110035-82-0
3-(isocyanomethyl)-5-methyl-1,2,4-oxadiazole

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 8-Fluoro-5-methyl-3-(5-methyl-[1,2,4]oxadiazol-3-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 110035-81-9
5-Ethyl-3-isocyanomethyl-1,2,4-oxadiazole

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 3-(5-Ethyl-[1,2,4]oxadiazol-3-yl)-8-fluoro-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 122384-66-1
3-(isocyanomethyl)-5-isopropyl-1,2,4-oxadiazole

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 8-Fluoro-3-(5-isopropyl-[1,2,4]oxadiazol-3-yl)-5-methyl-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 122384-67-2
3-(isocyanomethyl)-5-n-propyl-1,2,4-oxadiazole

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 8-Fluoro-5-methyl-3-(5-propyl-[1,2,4]oxadiazol-3-yl)-4,5-dihydro-2,5,10b-triaza-benzo[e]azulen-6-one

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 78755-80-3
7-fluoro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5(1H)-dione

: 78755-81-4
flumazenil

Conditions

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

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Specification

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