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| CAS No.: | 93201-85-5 |
|---|---|
| Name: | 1H-Imidazo[4,5-f]quinoline,2-methyl-(9CI) |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C11H9N3 |
| Molecular Weight: | 183.213 |
| Synonyms: | NSC 625168;2-methyl-3H-imidazo[4,5-f]quinoline;{3H-Imidazo[4,5-f]quinoline,} 2-methyl;1H-Imidazo(4,5-f)quinoline, 2-methyl-;2-Methyl-1H-imidazo(4,5-f)quinoline;3H-Imidazo[4,5-f]quinoline, 2-methyl; |
| Density: | 1.32 g/cm3 |
| Boiling Point: | 466.5 °C at 760 mmHg |
| Flash Point: | 231.1 °C |
| PSA: | 41.57000 |
| LogP: | 2.41950 |
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Specification
The 1H-Imidazo[4,5-f]quinoline,2-methyl-, with the CAS registry number 93201-85-5, has the systematic name of 2-methyl-3H-imidazo[4,5-f]quinoline. It belongs to the product category of Benzimidazole. And the molecular formula of the chemical is C11H9N3.
The characteristics of 1H-Imidazo[4,5-f]quinoline,2-methyl- are as followings: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 6.49; (6)ACD/BCF (pH 7.4): 7.31; (7)ACD/KOC (pH 5.5): 128.2; (8)ACD/KOC (pH 7.4): 144.44; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.765; (14)Molar Refractivity: 57.37 cm3; (15)Molar Volume: 138.7 cm3; (16)Polarizability: 22.74×10-24cm3; (17)Surface Tension: 69.4 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 231.1 °C; (20)Enthalpy of Vaporization: 70.05 kJ/mol; (21)Boiling Point: 466.5 °C at 760 mmHg; (22)Vapour Pressure: 1.96E-08 mmHg at 25°C.
Preparation of 1H-Imidazo[4,5-f]quinoline,2-methyl-: This chemical can be prepared by quinoline-5,6-diyldiamine. The reaction will need reagent quinoline-5,6-diyldiamine, and the menstruum acetic acid. The reaction time is 4 hours with heating, and the yield is about 56%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n2cccc3c1nc(nc1ccc23)C
(2)InChI: InChI=1/C11H9N3/c1-7-13-10-5-4-9-8(11(10)14-7)3-2-6-12-9/h2-6H,1H3,(H,13,14)
(3)InChIKey: IUQHRMZIDYAPEW-UHFFFAOYAM