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Cas Database |
| Name |
Imidafenacin |
EINECS | 689-703-7 |
| CAS No. | 170105-16-5 | Density | 1.128 g/cm3 |
| PSA | 61.90000 | LogP | 4.20290 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C20H21N3O | Boiling Point | 579.709 °C at 760 mmHg |
| Molecular Weight | 319.406 | Flash Point | 304.397 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide;KRP 197;ONO 8025;Staybla;Uritos; |
Article Data | 8 |
Imidafenacin Synthetic route
- 893421-54-0
4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide hydrochloride
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 15 - 20℃; for 2h; Product distribution / selectivity; Charcoal; Cellulose powder; | 92% |
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| With potassium hydroxide In isopropyl alcohol for 7.5h; Reflux; | 89.9% |
- 562091-56-9
4-(2-methyl-1-imidazolyl)-2,2-diphenylbutyronitrile phosphate
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| Stage #1: 4-(2-methyl-1-imidazolyl)-2,2-diphenylbutyronitrile phosphate With potassium hydroxide In water; isopropyl alcohol at 15℃; for 5h; Heating / reflux; Stage #2: With hydrogenchloride In water; isopropyl alcohol at 15 - 50℃; for 1h; Product distribution / selectivity; | 86.4% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dimethyl sulfoxide at 40 - 50℃; for 0.833333h; Solvent; Reagent/catalyst; | 81% |
- 893421-55-1
4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide phosphate
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| Stage #1: 4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide phosphate With hydrogenchloride In water for 1h; Charcoal; Cellulose powder; Stage #2: With sodium hydroxide In ethanol; water at 15℃; for 1h; Product distribution / selectivity; | 76.3% |
- 214777-43-2
4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanenitrile
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| With sulfuric acid In chloroform | 32% |
| With sulfuric acid at 140 - 150℃; for 0.666667h; Hydrolysis; | 24% |
| With sulfuric acid Hydrolysis; | |
| In propan-1-ol at 70 - 75℃; Temperature; Solvent; |
- 39186-58-8
4-bromo-2,2-diphenylbutyronitrile
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Et3N / dimethylformamide 2: aq. H2SO4 View Scheme | |
| Multi-step reaction with 2 steps 1: 77 percent / Et3N / dimethylformamide 2: 24 percent / sulfuric acid(70 percent) / 0.67 h / 140 - 150 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium hydroxide / propan-1-ol / 20 - 30 °C 2: propan-1-ol / 70 - 75 °C View Scheme | |
| Multi-step reaction with 3 steps 1: toluene / 12.5 h / 40 °C / Reflux 2: acetone / 5 - 50 °C 3: potassium hydroxide / isopropyl alcohol / 7.5 h / Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: dimethyl sulfoxide / 7 h / 100 - 105 °C 2: phosphoric acid / ethanol / 2 h / 20 °C 3: potassium hydroxide; water / isopropyl alcohol / 6 h / 20 °C / Reflux View Scheme |
- 86-29-3
Diphenylacetonitrile
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: NaNH2 / toluene 2: Et3N / dimethylformamide 3: aq. H2SO4 View Scheme |
- 170105-16-5
imidafenacin
| Conditions | Yield |
|---|---|
| With water; potassium hydroxide In isopropyl alcohol at 20℃; for 6h; Reflux; |
- 170105-16-5
imidafenacin
- 74-88-4
methyl iodide
| Conditions | Yield |
|---|---|
| In ethanol; acetone at 95℃; for 18h; Addition; | 90% |
Imidafenacin Specification
The Imidafenacin with cas registry number of 170105-16-5, belongs to the following product categories: Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines. Its systematic name is 4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide. And its IUPAC name is 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide.
Physical properties about this chemical are: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 15.98; (7)ACD/KOC (pH 5.5): 5.51; (8)ACD/KOC (pH 7.4): 193.99; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.13 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 97.19 cm3; (15)Molar Volume: 283 cm3; (16)Polarizability: 38.53×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Enthalpy of Vaporization: 86.73 kJ/mol; (19)Vapour Pressure: 1.96E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(N)C(c1ccccc1)(c2ccccc2)CCn3ccnc3C;
(2)InChI:InChI=1/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24);
(3)InChIKey:SQKXYSGRELMAAU-UHFFFAOYAM;
(4)Std. InChI:InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24);
(5)Std. InChIKey:SQKXYSGRELMAAU-UHFFFAOYSA-N
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