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| CAS No.: | 103598-03-4 |
|---|---|
| Name: | Esmolol |
| Molecular Structure: | |
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| Formula: | C16H25NO4 |
| Molecular Weight: | 295.379 |
| Synonyms: | Methyl 3-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]propionate; |
| Density: | 1.084 g/cm3 |
| Melting Point: | 48-50 °C |
| Boiling Point: | 430.2 °C at 760 mmHg |
| Flash Point: | 214 °C |
| Solubility: | Slightly soluble |
| Appearance: | white or off-white crystalline powder |
| PSA: | 67.79000 |
| LogP: | 1.92080 |
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- Total:23 Page 1 of 1 1
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Specification
The Esmolol, with CAS registry number 103598-03-4, belongs to the following product category: Phenyls & Phenyl-Het. It has the systematic name of methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate. This chemical has related registry number of 81161-17-3 (Hydrochloride). And the chemical formula of this chemical is C16H25NO4. This chemical is commonly used in patients during surgery to prevent or treat tachycardia, and is also used in treatment of acute supraventricular tachycardia.
Physical properties of Esmolol: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.11; (4)ACD/LogD (pH 7.4): 0.06; (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): 3.72; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 48 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 81.73 cm3; (15)Molar Volume: 272.3 cm3; (16)Polarizability: 32.4×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Enthalpy of Vaporization: 72.28 kJ/mol; (19)Vapour Pressure: 3.62E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCc1ccc(OCC(O)CNC(C)C)cc1
(2)InChI: InChI=1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
(3)InChIKey: AQNDDEOPVVGCPG-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
(5)Std. InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N