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| CAS No.: | 105355-25-7 |
|---|---|
| Name: | 2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C19H22BrNO3 |
| Molecular Weight: | 392.293 |
| Synonyms: | 2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionicacid methyl ester;Methyl2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate; |
| EINECS: | 1312995-182-4 |
| Density: | 1.31 g/cm3 |
| Boiling Point: | 484.971 °C at 760 mmHg |
| Flash Point: | 247.102 °C |
| PSA: | 48.42000 |
| LogP: | 3.74450 |
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Specification
The Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate is an organic compound with the formula C19H22BrNO3. The systematic name of this chemical is methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate. With the CAS registry number 105355-25-7, it is also named as benzenepropanoic acid, α-bromo-4-[2-(5-ethyl-2-pyridinyl)ethoxy]-, methyl ester. It is used as pharmaceutical intermediate.
The other characteristics of Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate can be summarized as: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 342; (6)ACD/BCF (pH 7.4): 693; (7)ACD/KOC (pH 5.5): 1845; (8)ACD/KOC (pH 7.4): 3744; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 97.973 cm3; (14)Molar Volume: 299.556 cm3; (15)Polarizability: 38.839×10-24 cm3; (16)Surface Tension: 45.274 dyne/cm; (17)Density: 1.31 g/cm3; (18)Flash Point: 247.102 °C; (19)Enthalpy of Vaporization: 75.038 kJ/mol; (20)Boiling Point: 484.971 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:BrC(C(=O)OC)Cc2ccc(OCCc1ncc(cc1)CC)cc2
2. InChI:InChI=1/C19H22BrNO3/c1-3-14-4-7-16(21-13-14)10-11-24-17-8-5-15(6-9-17)12-18(20)19(22)23-2/h4-9,13,18H,3,10-12H2,1-2H3
3. InChIKey:CJQRUDWOZDEKKO-UHFFFAOYAG
4. Std. InChI:InChI=1S/C19H22BrNO3/c1-3-14-4-7-16(21-13-14)10-11-24-17-8-5-15(6-9-17)12-18(20)19(22)23-2/h4-9,13,18H,3,10-12H2,1-2H3
5. Std. InChIKey:CJQRUDWOZDEKKO-UHFFFAOYSA-N