- Darifenacin
- Darifenacin hydrobromide
- 133099-07-7Darifenacin hydrobromide
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Cas Database |
| Name |
Darifenacin |
EINECS | N/A |
| CAS No. | 133099-04-4 | Density | 1.192 g/cm3 |
| PSA | 55.56000 | LogP | 4.59570 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C28H30N2O2 | Boiling Point | 614.3 °C at 760 mmHg |
| Molecular Weight | 426.558 | Flash Point | 325.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Pyrrolidineacetamide,1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-a,a-diphenyl-, (S)-;(3S)-3-(2-Amino-2-oxo-1,1-diphenylethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-pyrrolidine;(S)-(-)-3-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine;(S)-1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl]-a,a-diphenyl-3-pyrrolidineacetamide;(S)-3-(1-Carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl]pyrrolidine;UK 88525;3-Pyrrolidineacetamide,1-[2-(2,3-dihydro-5-benzofuranyl)ethyl]-a,a-diphenyl-, (3S)-; |
Article Data | 10 |
Darifenacin Synthetic route
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; potassium hydroxide In iso-butanol for 48h; Reflux; | 80% |
- 55745-68-1
(2,3-dihydrobenzo[b]furan-5-yl)methyl chloride
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (2,3-dihydrobenzo[b]furan-5-yl)methyl chloride; potassium (S)-((3-(cyanodiphenylmethyl)pyrrolidin-1-yl)-methyl)trifluoroborate With potassium tert-butylate In tert-Amyl alcohol; water at 110℃; for 20h; Inert atmosphere; Stage #2: With tetrabutylammomium bromide; potassium hydroxide In tert-Amyl alcohol at 110℃; for 24h; Inert atmosphere; | 46% |
- 127264-14-6
2,3-dihydro-5-(2-bromoethyl)benzofuran
- 134002-25-8
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile for 2h; Heating / reflux; | 9% |
| With potassium phosphate In water; toluene at 20 - 90℃; for 3.5h; Product distribution / selectivity; | |
| With potassium carbonate In water; toluene at 20 - 90℃; for 3.5h; Product distribution / selectivity; | |
| With potassium phosphate In cyclohexane; water at 20 - 90℃; for 3.5h; Product distribution / selectivity; | |
| With potassium hydroxide In acetonitrile at 40 - 50℃; for 18h; Product distribution / selectivity; |
- 133033-99-5
(S)-2-{1-[2-(benzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamide
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (S)-2-{1-[2-(benzofuran-5-yl)ethyl]-3-pyrrolidinyl}-2,2-diphenylacetamide With hydrogen; acetic acid; palladium 10% on activated carbon at 40℃; under 760.051 Torr; for 6h; Stage #2: With sodium hydroxide In dichloromethane; water Product distribution / selectivity; |
- 133034-08-9
3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)-2-oxoethyl]-pyrrolidine hydrochloride
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| Stage #1: 3-(S)-(-)-(1-carbamoyl-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)-2-oxoethyl]-pyrrolidine hydrochloride With hydrogen; acetic acid; 5%-palladium/activated carbon at 80 - 90℃; for 7 - 8h; Stage #2: With sodium hydroxide; water pH=10; |
- 1072227-73-6
2,2-diphenyl-2-{(S)-1-[2-(2,3-dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-acetic acid methyl ester
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| With ammonia In methanol at 28 - 45℃; for 5 - 7h; Product distribution / selectivity; |
- 127264-14-6
2,3-dihydro-5-(2-bromoethyl)benzofuran
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (S)-2,2-diphenyl-2-(pyrrolidin-3-yl)-acetamide L-tartrate With potassium carbonate In water at 25 - 30℃; for 0.5h; Stage #2: 2,3-dihydro-5-(2-bromoethyl)benzofuran In water at 25 - 75℃; for 12h; | |
| With potassium hydroxide In acetonitrile at 25 - 45℃; Product distribution / selectivity; |
- 133099-07-7
(S)-darifenacin hydrobromide
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 20 - 25℃; pH=12; |
- 1189753-52-3
(S)-2,2-diphenyl-2-[1-(tert-butyloxycarbonyl)-3-pyrrolidinyl]acetonitrile
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: hydrogenchloride / methanol / 7 h / 20 - 30 °C 2.1: sulfuric acid / 12 h / 85 - 90 °C 3.1: ethanol / 1 h 4.1: potassium carbonate / water / 0.5 h / 25 - 30 °C 4.2: 12 h / 25 - 75 °C View Scheme |
- 133099-11-3
(S)-2,2-diphenyl-2-(pyrrolidin-3-yl)-acetonitrile
- 133099-04-4
darifenacin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sulfuric acid / 12 h / 85 - 90 °C 2.1: ethanol / 1 h 3.1: potassium carbonate / water / 0.5 h / 25 - 30 °C 3.2: 12 h / 25 - 75 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: sulfuric acid / 10 h / 95 - 100 °C 1.2: 25 - 30 °C 2.1: potassium hydroxide / acetonitrile / 18 h / 40 - 50 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 16 h / 80 °C 1.2: 0.5 h 2.1: potassium tert-butylate / tert-Amyl alcohol; water / 20 h / 110 °C / Inert atmosphere 2.2: 24 h / 110 °C / Inert atmosphere View Scheme |
Darifenacin Specification
1. Introduction of Darifenacin
Darifenacin, with the IUPAC Name of 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide, is one kind of medication used to treat urinary incontinence. This chemical belongs to the Product Categories which include Pharmaceutical material and intermeidates; API.
2. Properties of Darifenacin
Darifenacin has the following property datas: (1)Index of Refraction: 1.624; (2)Molar Refractivity: 126.32 cm3; (3)Molar Volume: 357.7 cm3; (4)Polarizability: 50.08×10-24cm3; (5)Surface Tension: 53 dyne/cm; (6)Density: 1.192 g/cm3; (7)Flash Point: 325.3 °C; (8)Enthalpy of Vaporization: 91.16 kJ/mol; (9)Boiling Point: 614.3 °C at 760 mmHg; (10)Vapour Pressure: 5E-15 mmHg at 25°C.
3. Structure Descriptors of Darifenacin
You could convert the following datas into the molecular structure:
(1). Canonical SMILES: C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5
(2). Isomeric SMILES: C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5
(3). InChI: InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
(4). InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
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