Name: Imidafenacin
SKU: 170105-16-5

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Basic Information

Molecular Structure:
CAS No.:	170105-16-5
Name:	Imidafenacin
Article Data:	8

Formula:	C₂₀H₂₁N₃O
Molecular Weight:	319.406
Synonyms:	4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide;KRP 197;ONO 8025;Staybla;Uritos;
EINECS:	689-703-7
Density:	1.128 g/cm³
Boiling Point:	579.709 °C at 760 mmHg
Flash Point:	304.397 °C
PSA:	61.90000
LogP:	4.20290

Synthetic route

: 893421-54-0
4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide hydrochloride

: 170105-16-5
imidafenacin

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; water at 15 - 20℃; for 2h; Product distribution / selectivity; Charcoal; Cellulose powder;	92%

: 4-(2-methyl-1-imidazolyl)-2,2-diphenylbutyronitrile methanesulfonate

: 170105-16-5
imidafenacin

Conditions

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

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%

: 693-98-1
2-methylimidazole

: 37743-03-6
4-chloro-2,2-diphenylbutaneamide

: 170105-16-5
imidafenacin

Conditions

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

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

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

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

Conditions	Yield
Multi-step reaction with 3 steps 1: NaNH2 / toluene 2: Et3N / dimethylformamide 3: aq. H2SO4 View Scheme

: 4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanenitrile phosphate

: 170105-16-5
imidafenacin

Conditions

Conditions	Yield
With water; potassium hydroxide In isopropyl alcohol at 20℃; for 6h; Reflux;

: 170105-16-5
imidafenacin

: 74-88-4
methyl iodide

: 3-(3-carbamoyl-3,3-diphenyl-propyl)-1,2-dimethyl-3H-imidazol-1-ium; iodide

Conditions

Conditions	Yield
In ethanol; acetone at 95℃; for 18h; Addition;	90%

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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