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| CAS No.: | 152520-56-4 |
|---|---|
| Name: | Nebivolol hydrochloride |
| Molecular Structure: | |
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| Formula: | C22H25F2NO4.HCl |
| Molecular Weight: | 441.90 |
| Synonyms: | Bystolic;Nebilet;alpha,alpha'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol hydrochloride;R-67555;UNII-JGS34J7L9I; |
| EINECS: | 1806241-263-5 |
| Melting Point: | 220-222 °C |
| Boiling Point: | 600.5 °C at 760 mmHg |
| Flash Point: | 316.9 °C |
| Appearance: | White to off-white powder |
| Hazard Symbols: | Xn,N |
| Risk Codes: | 22-50/53 |
| Safety: | 60-61 |
| PSA: | 70.95000 |
| LogP: | 3.55650 |
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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