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Piperazine,1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]- (52468-60-7)

Identification
Name:Piperazine,1-[bis(4-fluorophenyl)methyl]-4-[(2E)-3-phenyl-2-propenyl]-
Synonyms:Piperazine,1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, (E)-;Flunarizine;Sibelium;
CAS:52468-60-7
EINECS: 257-937-5
Molecular Formula: C26H26F2N2
Molecular Weight: 404.5
InChI: InChI=1/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
Molecular Structure: (C26H26F2N2) Piperazine,1-[bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)-, (E)-;Flunarizine;Sibelium;
Properties
Density:1.17 g/cm3
Refractive index:1.606
Specification:

The cas register number of Flunarizine is 52468-60-7. It also can be called as (E)-1-[Bis(4-fluorophenyl)methyl]-4-(3-phenyl-2-propenyl)piperazine and the IUPAC Name about this chemical is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine. Classification Code about this chemical are Anticonvulsants, Calcium channel blockers, Cardiovascular Agents, Central Nervous System Agents, Drug / Therapeutic Agent, Histamine Agents, Histamine Antagonists, Histamine H1 antagonists, Human Data, Membrane Transport Modulators, Neurotransmitter Agents and Vasodilator agents.

Physical properties about Flunarizine are: (1)ACD/LogP: 4.74 ; (2)ACD/LogD (pH 5.5): 3.62; (3)ACD/LogD (pH 7.4): 4.67; (4)ACD/BCF (pH 5.5): 177.43; (5)ACD/BCF (pH 7.4): 2023.7; (6)ACD/KOC (pH 5.5): 681.19; (7)ACD/KOC (pH 7.4): 7769.51; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 6.48 Å2; (11)Index of Refraction: 1.606; (12)Molar Refractivity: 119.28 cm3; (13)Molar Volume: 345.5 cm3; (14)Polarizability: 47.28x10-24cm3; (15)Surface Tension: 45 dyne/cm; (16)Enthalpy of Vaporization: 78.23 kJ/mol; (17)Vapour Pressure: 1.43E-10 mmHg at 25°C.

Flunarizine is a selective calcium entry blocker with calmodulin binding properties and histamine H1 blocking activity. It is effective in the prophylaxis of migraine, occlusive peripheral vascular disease, vertigo of central and peripheral origin, and as an adjuvant in the therapy of epilepsy.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(c2ccc(F)cc2)N3CCN(CC3)CC=Cc4ccccc4
(2)InChI: InChI=1/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2
(3)InChIKey: SMANXXCATUTDDT-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2
(5)Std. InChIKey: SMANXXCATUTDDT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo oral 4286ug/kg/30D (4.286mg/kg) BEHAVIORAL: TREMOR Neurology. Vol. 37, Pg. 881, 1987.
mouse LD50 oral 960mg/kg (960mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 37, Pg. 1103, 1987.
women TDLo oral 18mg/kg/90D-I (18mg/kg) BEHAVIORAL: TREMOR Neurology. Vol. 37, Pg. 881, 1987.
women TDLo oral 73mg/kg/1Y-I (73mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR		 Italian Journal of Neurological Sciences. Vol. 10, Pg. 89, 1989.
 

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