CAS No.78755-81-4,Flumazenil Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78755-81-4
Name:	Flumazenil
Article Data:	12

Formula:	C₁₅H₁₄FN₃O₃
Molecular Weight:	303.293
Synonyms:	Anexate;Flumazepil;Flumazenil [USAN:BAN:INN];Romazicon;Flumazenilum [Latin];Flumazenil (JAN/USP);Romazicon (TN);4H-Imidazo[1,5-a][1,4]benzodiazepine-3- carboxylic acid,8-fluoro-5,6-dihydro-5- methyl-6-oxo-,ethyl ester;Flumazenilo;Lanexat;Ethyl 8-fluoro-5-methyl-5,6-dihydro-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate;4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester;Ethyl 8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate;
EINECS:	616-650-9
Density:	1.39 g/cm³
Melting Point:	201-203 °C
Boiling Point:	528 °C at 760 mmHg
Flash Point:	273.1 °C
Solubility:	128 mg/L in water
Appearance:	Colourless crystals
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-27-36/37/39
PSA:	64.43000
LogP:	1.71160

Synthetic route

: 428507-28-2
(E)-(dimethylamino-methyleneamino)-acetic acid ethyl ester

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

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
Stage #1: (E)-(dimethylamino-methyleneamino)-acetic acid ethyl ester With lithium hexamethyldisilazane In tetrahydrofuran at -35℃; for 1.5h; Stage #2: 2-chloro-7-fluoro-4-methyl-3,4-dihydrobenzo[e][1,4]diazepin-5-one With Dimethyl-p-toluidine In tetrahydrofuran at -40 - -35℃; for 3h; Stage #3: With acetic acid In tetrahydrofuran for 6h; pH=5 - 7; Heating;	98%

: 105-56-6
ethyl 2-cyanoacetate

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

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
With N,N-dimethyl-aniline; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0 - 20℃; for 12h; Reagent/catalyst; Solvent;	61.3%

: 658075-93-5
8-amino-5,6-dihydro-5-methyl-6-oxo-4H-imidazol[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
With pyridine; hydrogen fluoride; sodium nitrite at 20 - 120℃; for 2.5h;	51%
Multi-step reaction with 2 steps 1: BF3*Et2O; t-butyl nitrite / CH2Cl2 / -15 - 5 °C 2: 160 mg / 0.67 h / 130 °C View Scheme

: 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;

: (dimethylamino-methyleneamino)-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-acetic acid ethyl ester

A: 78755-81-4
flumazenil

B: (dimethylamino-methyleneamino)-(7-fluoro-4-methyl-5-oxo-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-ylidene)-acetic acid ethyl ester

Conditions

Conditions	Yield
With acetic acid In tetrahydrofuran pH=5; Heating;

: C15H14N5O3(1+)*BF4(1-)

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
at 130℃; for 0.666667h; Balz-Schiemann reaction;	160 mg

: 2999-46-4
Ethyl isocyanoacetate

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.79 g / sodium hydride / dimethylformamide; tetrahydrofuran / 18 h 2: 97 percent / H2 / Pd/C / tetrahydrofuran; ethanol / 2 h 3: BF3*Et2O; t-butyl nitrite / CH2Cl2 / -15 - 5 °C 4: 160 mg / 0.67 h / 130 °C View Scheme
Multi-step reaction with 3 steps 1: N-methyl-acetamide; water; acetic acid; ethyl acetate 2: potassium carbonate / ethanol; water; trifluoroacetic acid 3: N-methyl-acetamide; water View Scheme

: 84377-96-8
7-nitro-3,4-dihydro-4-methyl-2H-1,4-benzodiazepine-2,5-(1H)-dione

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: sodium hydride; diethyl chlorophosphate / tetrahydrofuran; dimethylformamide / 0.5 h / 0 °C 2: 1.79 g / sodium hydride / dimethylformamide; tetrahydrofuran / 18 h 3: 97 percent / H2 / Pd/C / tetrahydrofuran; ethanol / 2 h 4: BF3*Et2O; t-butyl nitrite / CH2Cl2 / -15 - 5 °C 5: 160 mg / 0.67 h / 130 °C View Scheme

: 84377-97-9
8-nitro-5,6-dihydro-5-methyl-6-oxo-4H-imidazol[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 97 percent / H2 / Pd/C / tetrahydrofuran; ethanol / 2 h 2: BF3*Et2O; t-butyl nitrite / CH2Cl2 / -15 - 5 °C 3: 160 mg / 0.67 h / 130 °C View Scheme

: 2-chloro-4-methyl-7-nitro-3,4-dihydro-benzo[e][1,4]diazepin-5-one

: 78755-81-4
flumazenil

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.79 g / sodium hydride / dimethylformamide; tetrahydrofuran / 18 h 2: 97 percent / H2 / Pd/C / tetrahydrofuran; ethanol / 2 h 3: BF3*Et2O; t-butyl nitrite / CH2Cl2 / -15 - 5 °C 4: 160 mg / 0.67 h / 130 °C View Scheme

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Specification

Flumazenil, with the CAS NO.78755-81-4, has the IUPAC Name of Ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate. Synonyms of it are 4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester; 4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester; 8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester; 8-Fluoro-5-méthyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxylate d'éthyle. It is a benzodiazepine receptor antagonist available for injection only, and the only benzodiazepine receptor antagonist on the market today.

Physical properties about Flumazenil are: (1)ACD/LogP: 2.151; (2)ACD/LogD (pH 5.5): 2.15; (3)ACD/LogD (pH 7.4): 2.15; (4)ACD/BCF (pH 5.5): 25.41; (5)ACD/BCF (pH 7.4): 25.41; (6)ACD/KOC (pH 5.5): 352.59; (7)ACD/KOC (pH 7.4): 352.60; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.634 ; (11)Molar Refractivity: 77.586 cm³; (12)Molar Volume: 217.075 cm³; (13)Polarizability: 30.757 10-24cm³; (14)Surface Tension: 48.4690017700195 dyne/cm; (15)Density: 1.397 g/cm³; (16)Flash Point: 273.115 °C; (17)Enthalpy of Vaporization: 80.269 kJ/mol; (18)Boiling Point: 527.983 °C at 760 mmHg

Uses of Flumazenil: Flumazenil is used to against the sedative effect and disorientation after use of overdose of benzodiazepine drugs leather, and has anticonvulsant activity and antiepileptic effect. It can also be used after the recovery period and encephalopathy due to cirrhosis of the liver due to alcoholism, unexplained loss of consciousness diagnostic medicine. Besides it is also used to identify the benzodiazepine class and other drug intoxication or brain damage. It is still used as central nervous system stimulant.

When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Take off immediately all contaminated clothing;
3. Wear suitable protective clothing, gloves and eye/face protection;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3;
(2)InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N;
(3)Smilesn12c3c(C(=O)N(Cc1c(nc2)C(=O)OCC)C)cc(cc3)F

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	> 30mg/kg (30mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
dog	LDLo	oral	> 640mg/kg (640mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
man	LDLo	intravenous	5700ng/kg/C (.0057mg/kg)	CARDIAC: CARDIOMYOPATHY INCLUDING INFARCTION CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: CHANGE IN RATE	British Medical Journal. Vol. 304, Pg. 1415, 1992.
mouse	LD50	intraperitoneal	4gm/kg (4000mg/kg)		Drugs of the Future. Vol. 7, Pg. 402, 1982.
mouse	LD50	intravenous	143mg/kg (143mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: REGIDITY	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
mouse	LD50	oral	1300mg/kg (1300mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: REGIDITY BEHAVIORAL: TREMOR	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
mouse	LDLo	subcutaneous	> 1gm/kg (1000mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 201, 1992.
rabbit	LD50	oral	2gm/kg (2000mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: REGIDITY BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
rat	LD50	intraperitoneal	1360mg/kg (1360mg/kg)		Drugs of the Future. Vol. 7, Pg. 402, 1982.
rat	LD50	intravenous	85mg/kg (85mg/kg)	BEHAVIORAL: REGIDITY BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
rat	LD50	oral	4200mg/kg (4200mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: REGIDITY BEHAVIORAL: TREMOR	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
women	TDLo	intravenous	4ug/kg (.004mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pediatric Emergency Care. Vol. 11, Pg. 186, 1995.
women	TDLo	oral	2mg/kg/2D-I (2mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: AGGRESSION BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	Lancet. Vol. 339, Pg. 488, 1992.