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CAS No.: | 133676-16-1 |
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Name: | 2-(3,4-DIMETHOXY-PHENYL)-QUINOLINE-4-CARBOXYLIC ACID |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C18H15NO4 |
Molecular Weight: | 309.321 |
Synonyms: | 2-(3,4-Dimethoxyphenyl)-4-quinolinecarboxylic acid; |
Density: | 1.275 g/cm3 |
Melting Point: | 232-234 °C (decomp) |
Boiling Point: | 494.6 °C at 760 mmHg |
Flash Point: | 253 °C |
Hazard Symbols: | Xi |
PSA: | 68.65000 |
LogP: | 3.61720 |
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The 4-Quinolinecarboxylicacid, 2-(3,4-dimethoxyphenyl)-, with the CAS registry number of 133676-16-1, is also known as 2-(3,4-Dimethoxyphenyl)-4-quinolinecarboxylic acid. Its molecular formula is C18H15NO4 and molecular weight is 309.32. What's more, its IUPAC name is 2-(3,4-Dimethoxyphenyl)quinoline-4-carboxylic acid.
Physical properties about the 4-Quinolinecarboxylicacid, 2-(3,4-dimethoxyphenyl)- are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.14; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.65 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 87.06 cm3; (15)Molar Volume: 242.5 cm3; (16)Surface Tension: 52.8 dyne/cm; (17)Density: 1.275 g/cm3; (18)Flash Point: 253 °C; (19)Enthalpy of Vaporization: 80.25 kJ/mol; (20)Boiling Point: 494.6 °C at 760 mmHg; (21)Vapour Pressure: 1.33E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c3ccccc3nc(c1)c2ccc(OC)c(OC)c2
(2) InChI: InChI=1/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15-10-13(18(20)21)12-5-3-4-6-14(12)19-15/h3-10H,1-2H3,(H,20,21)
(3) InChIKey: XJSXKUVHNQWOPH-UHFFFAOYAN