Flumazenil

Iupac Name：ethyl
8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,
4]benzodiazepine-3-carboxylate

Molecular Weight：303.288363

Modify Date.: 2022-10-30 22:13

Introduction: Flumazenil is a benzodiazepine antagonist useful as a fast-acting antidote in the treatmentof benzodiazepine intoxication, and in reversing the central sedative effects ofbenzodiazepines during anesthesia. View more+

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1. Names and Identifiers

1.1 Name: Flumazenil
1.2 Synonyms: 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 EST 8-FLUORO-5,6-DIHYDRO-5-METHYL-6-OXO-4H-IMIDAZO[1,5-A][1,4]BENZO-DIAZEPINE-3-CARBOXYLIC ACID ETHYL ESTER 8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester Anexate Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate Ethyl-8-fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate FluMazenil USP Flumazepil Flumenazil FMZ Lanexat Mazicon MFCD00242764 Ro 15 1788 Ro 151788 RO 15-1788 Ro 15-1788/000 Ro 1722 Ro 41-8157 Ro-15-1788 RO15-1788 Romazicon YM-684

1.3 CAS No.: 78755-81-4

1.4 CID: 3373

1.5 EINECS(EC#): 616-650-9

1.6 Molecular Formula: C15H14FN3O3 (isomer)

1.7 Inchi: 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

1.8 InChkey: OFBIFZUFASYYRE-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C

1.10 Isomers Smiles: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C

2. Properties

2.1 Density: 1.39

2.1 Melting point: 201-203℃

2.1 Boiling point: 528 °C at 760 mmHg

2.1 Refractive index: 1.633

2.1 Flash Point: 273.1 °C

2.1 Precise Quality: 303.10200

2.1 PSA: 64.43000

2.1 logP: 1.71160

2.1 Solubility: Soluble in DMSO to 25mM

2.2 Appearance: Colourless crystals

2.3 Storage: 2-8°C

2.4 Chemical Properties: Colourless crystals

2.5 Color/Form: white

2.6 pKa: 0.86±0.20(Predicted)

2.7 Water Solubility: 128 mg/L

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: An organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an ntidote to benzodiazepine overdose.

3.2 Usage: A benzodiazepine antagonist

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-27-36/37/39

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 2

4.1 RTECS: NI2922170

4.1 Safety: Hazard Codes?Xi
Risk Statements 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 26-27-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S27:Take off immediately all contaminated clothing.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany 2
RTECS NI2922170

4.2 Toxicity

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 (0.0057mg/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: TREMOR BEHAVIORAL: REGIDITY	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: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: REGIDITY	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: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: REGIDITY	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
rat	LD50	oral	4200mg/kg (4200mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: REGIDITY	Journal de Toxicologie Clinique et Experimentale. Vol. 7, Pg. 223, 1987.
women	TDLo	intravenous	4ug/kg (0.004mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	Pediatric Emergency Care. Vol. 11, Pg. 186, 1995.
women	TDLo	oral	2mg/kg/2D-I (2mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: EXCITEMENT BEHAVIORAL: AGGRESSION	Lancet. Vol. 339, Pg. 488, 1992.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H312+H332 Harmful in contact with skin or if inhaled
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

78755-81-4Total: 21 Synthesis Route

2999-46-4 70 Suppliers

78755-81-4 243 Suppliers

Literatures:
Organic Preparations and Procedures International, , vol. 35, # 6 p. 609 - 613
Yield: null

78755-80-3 16 Suppliers

78755-81-4 243 Suppliers

Literatures:
Tetrahedron Letters, , vol. 44, # 11 p. 2425 - 2428
Yield: null

84377-97-9 2 Suppliers

78755-81-4 243 Suppliers

Literatures:
Organic Preparations and Procedures International, , vol. 35, # 6 p. 609 - 613
Yield: null

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8. Precursor and Product

precursor:

1350523-17-9

658075-93-5

1350523-19-1

84377-96-8

999-97-3

99-97-8

1350523-25-9

428507-28-2

1350523-21-5

193693-31-1

1350523-27-1

2999-46-4

865-47-4

79089-72-8

30766-78-0

1350523-23-7

84377-97-9

78755-80-3

3400-09-7

200408-05-5

View all

product :

84378-44-9

9. Other Information

9.0 Usage: Benzodiazepine antagonist

10. Computational chemical data

Molecular Weight: 303.288363g/mol
Molecular Formula: C₁₅H₁₄FN₃O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 303.10191948
Monoisotopic Mass: 303.10191948
Complexity: 461
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 64.4
Heavy Atom Count: 22
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzMQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAACxwAAAHwAAAAAADAjhng432JcMFACoAyXzfASCgC03EqAJ2AG4fMiKbnrA/bmXMYhuhgLY6ec8iACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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12. Realated Product Infomation

676437-19-7 3'-(2-FLUOROETHYL)FLUMAZENIL

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