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| CAS No.: | 133242-30-5 |
|---|---|
| Name: | Landiolol |
| Molecular Structure: | |
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| Formula: | C25H39N3O8 |
| Molecular Weight: | 509.6 |
| Synonyms: | [(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-{[(2S)-2-hydroxy-3-({2-[(morpholin-4-ylcarbonyl)amino]ethyl}amino)propyl]oxy}phenyl)propanoate;Landiolol;ONO 1101; |
| EINECS: | 1592732-453-0 |
| Density: | 1.201 g/cm3 |
| Melting Point: | 125.4oC |
| Boiling Point: | 727.513 °C at 760 mmHg |
| Flash Point: | 393.786 °C |
| Appearance: | White crystalline powder |
| PSA: | 127.82000 |
| LogP: | 1.40470 |
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Specification
The CAS register number of Landiolol is 133242-30-5. It also can be called as Benzenepropanoic acid,4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-,[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester and the IUPAC name about this chemical is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-[4-[(2S)-2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenyl]propanoate. The molecular formula about this chemical is C25H39N3O8 and molecular weight is 509.59. Classification code about this chemical are Adrenergic Agents, Adrenergic Antagonists, Adrenergic beta-antagonists, Anti-Arrhythmia Agents, Cardiovascular Agents and Neurotransmitter Agents. This chemical is a highly cardioselective ultra short-acting beta-blocker. It is used as an anti-arrhythmic agent.
Physical properties about Landiolol are: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.89; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 5.91; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 99.24Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 131.25 cm3; (15)Molar Volume: 424.2 cm3; (16)Polarizability: 52.03x10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Enthalpy of Vaporization: 111.5 kJ/mol; (19)Boiling Point: 727.5 °C at 760 mmHg; (20)Vapour Pressure: 3.24E-22 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@H]1OC(OC1)(C)C)CCc3ccc(OC[C@@H](O)CNCCNC(=O)N2CCOCC2)cc3
(2)InChI: InChI=1/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1
(3)InChIKey: WMDSZGFJQKSLLH-RBBKRZOGBW
(4)Std. InChI: InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1
(5)Std. InChIKey: WMDSZGFJQKSLLH-RBBKRZOGSA-N