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| CAS No.: | 851723-84-7 |
|---|---|
| Name: | OC000459 |
| Molecular Structure: | |
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| Formula: | C21H17FN2O2 |
| Molecular Weight: | 348.37 |
| Synonyms: | [5-Fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid; |
| Density: | 1.297 g/cm3 |
| Boiling Point: | 574.416 °C at 760 mmHg |
| Flash Point: | 301.196 °C |
| PSA: | 55.12000 |
| LogP: | 4.31240 |
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Specification
The 1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)-, with the CAS registry number 851723-84-7, is also known as [5-Fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid. This chemical's molecular formula is C21H17FN2O2 and molecular weight is 348.37. What's more, its systematic name is called [5-Fluoro-2-methyl-3-(2-quinolinylmethyl)-1H-indol-1-yl]acetic acid.
Physical properties about 1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)- are: (1)ACD/LogP: 3.603; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 10.40; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 70.10; (8)ACD/KOC (pH 7.4): 1.68; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.12 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 97.531 cm3; (15)Molar Volume: 268.593 cm3; (16)Polarizability: 38.664×10-24cm3; (17)Surface Tension: 47.159 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 301.196 °C; (20)Enthalpy of Vaporization: 90.532 kJ/mol; (21)Boiling Point: 574.416 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc2c(cc1)n(c(c2Cc3nc4c(cc3)cccc4)C)CC(=O)O
(2) InChI: InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
(3) InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N