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Nebivolol hydrochloride (152520-56-4)

Identification
Name:Nebivolol hydrochloride
Synonyms:Bystolic;Nebilet;alpha,alpha'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol hydrochloride;R-67555;UNII-JGS34J7L9I;
CAS:152520-56-4
Molecular Formula: C22H25F2NO4.HCl
Molecular Weight: 441.9
InChI: InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m0./s1
Molecular Structure: (C22H25F2NO4.HCl) Bystolic;Nebilet;alpha,alpha'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methan...
Properties
Appearance:White to Off-White Powder
Specification:

The Nebivolol hydrochloride, with CAS registry number 152520-56-4, belongs to the following product categories: (1)Heterocycles; (2)Intermediates & Fine Chemicals; (3)Pharmaceuticals. It has the systematic name of 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] hydrochloride. This chemical is a kind of white to off-white powder.

Physical properties of Nebivolol hydrochloride: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 111; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 40.16 Å2; (13)Enthalpy of Vaporization: 93.98 kJ/mol; (14)Vapour Pressure: 2.88E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Fc4cc1c(OC(CC1)C(O)CNCC(O)C3Oc2ccc(F)cc2CC3)cc4
(2)InChI: InChI=1/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H
(3)InChIKey: JWEXHQAEWHKGCW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H
(5)Std. InChIKey: JWEXHQAEWHKGCW-UHFFFAOYSA-N

Biological Activity: Highly selective β 1 -adrenoceptor antagonist (K i values are 0.88, 20, 44, 700, 1160, 2400 and 4000 nM at β 1 , 5-HT 1A , β 2 , 5-HT 2 , α 1 , H 1 and D 2 receptors respectively). Induces vasodilation via a nitric oxide- and cGMP-dependent mechanism (EC 50 = 11.36 μ M in renal arteries) and displays antihypertensive activity in vivo .
Usage:A ?-Adrenergic blocker. Used as an antihypertensive
Safety Data
 

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