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4H-Imidazo[1,5-a][1,4]benzodiazepine,8-chloro-6-(2-fluorophenyl)-1-methyl-, hydrochloride (1:1) (59467-96-8)

Identification
Name:4H-Imidazo[1,5-a][1,4]benzodiazepine,8-chloro-6-(2-fluorophenyl)-1-methyl-, hydrochloride (1:1)
Synonyms:4H-Imidazo[1,5-a][1,4]benzodiazepine,8-chloro-6-(2-fluorophenyl)-1-methyl-, monohydrochloride (9CI);Hypnovel;Midazolam hydrochloride;Ro 21-3981/003;Rocam;Syrpalta;Versed;
CAS:59467-96-8
EINECS: 261-776-6
Molecular Formula: C18H13ClFN3.HCl
Molecular Weight: 362.23
InChI: InChI=1/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H
Molecular Structure: (C18H13ClFN3.HCl) 4H-Imidazo[1,5-a][1,4]benzodiazepine,8-chloro-6-(2-fluorophenyl)-1-methyl-, monohydrochloride (9CI);...
Properties
Transport:3249
Solubility:The aqueous solubility of midazolam hydrochloride pH dependent; the drug has solubilities of approximately 0.24, 1.09, 3.67, 10.3 or greater than 22 mg (of midazolam) per ml in water at pH 6.2, 5.1, 3.8, 3.4, or 2.8 respectively, at 25 deg C.
Midazolam hydrochloride is water soluble. [Khanderia U, Pandit SK; Clin Pharm 6 (7): 533-47 (1987)] PubMed Abstract
Specification:

The CAS register number of Midazolam hydrochloride is 59467-96-8. It also can be called as 4H-Imidazo[1,5-a][1,4]benzodiazepine,8-chloro-6-(2-fluorophenyl)-1-methyl-, hydrochloride (1:1) and the IUPAC name about this chemical is 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine hydrochloride. It belongs to the Antibiotics.

Physical properties about Midazolam hydrochloride are: (1)ACD/LogP: 3.93; (2)ACD/LogD (pH 5.5): 3.48; (3)ACD/LogD (pH 7.4): 3.92; (4)ACD/BCF (pH 5.5): 204.21; (5)ACD/BCF (pH 7.4): 560.84; (6)ACD/KOC (pH 5.5): 1168.59; (7)ACD/KOC (pH 7.4): 3209.41; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 30.18Å2; (11)Flash Point: 254.3 °C; (12)Enthalpy of Vaporization: 76.47 kJ/mol; (13)Boiling Point: 496.9 °C at 760 mmHg; (14)Vapour Pressure: 5.21E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Fc4ccccc4C/1=N/Cc3cnc(n3c2c\1cc(Cl)cc2)C
(2)InChI: InChI=1/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H
(3)InChIKey: PLYSCVSCYOQVRP-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H
(5)Std. InChIKey: PLYSCVSCYOQVRP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
child TDLo intravenous 200ug/kg (0.2mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"

SKIN AND APPENDAGES (SKIN): PRIMARY IRRITATION: AFTER TOPICAL EXPOSURE		 British Medical Journal. Vol. 293, Pg. 822, 1986.
child TDLo intravenous 22mg/kg/4D-I (22mg/kg) LIVER: OTHER CHANGES

BLOOD: CHANGE IN CLOTTING FACTORS		 British Medical Journal. Vol. 289, Pg. 799, 1984.
man TDLo intravenous 43ug/kg (0.043mg/kg) BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY OBSTRUCTION		 Annals of Emergency Medicine. Vol. 32, Pg. 263, 1998.
man TDLo intravenous 71ug/kg (0.071mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE"

SKIN AND APPENDAGES (SKIN): PRIMARY IRRITATION: AFTER TOPICAL EXPOSURE		 British Medical Journal. Vol. 293, Pg. 822, 1986.
 

Packinggroup: III
Biological Activity: Sedative/hypnotic agent that acts at the GABA A receptor benzodiazepine modulatory site.
Storage Temperature: 2-8°C
Color: White to light yellow, crystalline powder.
Safety Data
 

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