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CAS No.: | 122773-99-3 |
---|---|
Name: | ETHYL 4-ETHOXY-2-PHENYL-5-PYRIMIDINECARBOXYLATE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C15H16N2O3 |
Molecular Weight: | 272.304 |
Synonyms: | ethyl 4-ethoxy-2-phenyl-5-pyrimidinecarboxylate; |
Density: | 1.153 g/cm3 |
Melting Point: | 54-56 |
Boiling Point: | 345.3 °C at 760 mmHg |
Flash Point: | 162.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 61.31000 |
LogP: | 2.71900 |
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The 5-Pyrimidinecarboxylicacid, 4-ethoxy-2-phenyl-, ethyl ester, with the CAS registry number 123319-30-2, is also known as ethyl 4-ethoxy-2-phenyl-5-pyrimidinecarboxylate. This chemical's molecular formula is C15H16N2O3 and molecular weight is 272.30. What's more, its systematic name is ethyl ethyl 4-ethoxy-2-phenylpyrimidine-5-carboxylate.
Physical properties of 5-Pyrimidinecarboxylicacid, 4-ethoxy-2-phenyl-, ethyl ester are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 159.58; (6)ACD/BCF (pH 7.4): 159.58; (7)ACD/KOC (pH 5.5): 1313.68; (8)ACD/KOC (pH 7.4): 1313.71; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 61.31 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 74.74 cm3; (15)Molar Volume: 236 cm3; (16)Polarizability: 29.63×10-24 cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 162.6 °C; (20)Enthalpy of Vaporization: 58.94 kJ/mol; (21)Boiling Point: 345.3 °C at 760 mmHg; (22)Vapour Pressure: 6.21×10-5 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cnc(nc1OCC)c2ccccc2
(2)InChI: InChI=1/C15H16N2O3/c1-3-19-14-12(15(18)20-4-2)10-16-13(17-14)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
(3)InChIKey: QIJXPLJLCFRKSO-UHFFFAOYAT