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Cas Database |
| Name |
Solifenacin |
EINECS | N/A |
| CAS No. | 242478-37-1 | Density | 1.24 g/cm3 |
| PSA | 32.78000 | LogP | 3.74070 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C23H26N2O2 | Boiling Point | 505.5 °C at 760 mmHg |
| Molecular Weight | 362.472 | Flash Point | 259.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Solifenacin;[(8R)-1-azabicyclo[2.2.2]octan-8-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-,1-azabicyclo(2.2.2)oct-3-yl ester, (R-(R*,S*))-;Solifenacin [inn:ban];Unii-A8910sqj1u;3,4-dihydro-1-phenyl-(1S)-2(1H)-Isoquinolinecarboxylic acid (3R)-1-azabicyclo[2.2.2]oct-3-yl ester;YM 905;(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate |
Article Data | 40 |
Solifenacin Synthetic route
| Conditions | Yield |
|---|---|
| In toluene at 60 - 70℃; Temperature; | 96.8% |
- 180468-42-2
(S)-N-carboxylic acid ethyl ester-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 25333-42-0
(R)-quinuclidin-3-ol
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| With sodium hydride; 1-butyl-3-methylimidazolium Tetrafluoroborate In N,N-dimethyl-formamide at 100℃; for 6h; Temperature; Concentration; | 95.1% |
| With sodium hydride In toluene for 3h; Heating; | 89% |
| Stage #1: (R)-quinuclidin-3-ol With sodium hydride In toluene; mineral oil at 0℃; for 0.25h; Inert atmosphere; Stage #2: (S)-N-carboxylic acid ethyl ester-1-phenyl-1,2,3,4-tetrahydroisoquinoline In toluene; mineral oil at 130℃; for 8h; Inert atmosphere; Dean-Stark; | 88% |
- 22990-19-8, 96719-89-0, 118864-75-8
(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; for 2h; Inert atmosphere; | 92.2% |
- 1459721-13-1
(3R)-1-azabicyclo[2,2,2]oct-3-yl pentafluorophenylcarbonate
- 22990-19-8, 96719-89-0, 118864-75-8
(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| In toluene at 10 - 15℃; Temperature; Time; Solvent; | 91% |
| In toluene at 10 - 15℃; Solvent; Temperature; | 91% |
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| With ammonium hydroxide In water pH=9 - 10; | 90% |
- 1229227-22-8
4-nitrophenyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
- 25333-42-0
(R)-quinuclidin-3-ol
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (R)-quinuclidin-3-ol With 18-crown-6 ether; sodium hydride In toluene; mineral oil Inert atmosphere; Stage #2: 4-nitrophenyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate In toluene; mineral oil at 20 - 110℃; for 18h; Inert atmosphere; | 74% |
| Stage #1: (R)-quinuclidin-3-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil Inert atmosphere; Stage #2: 4-nitrophenyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate In N,N-dimethyl-formamide; mineral oil at 110℃; for 4h; Inert atmosphere; | 70% |
- 22990-19-8, 96719-89-0, 118864-75-8
(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 25333-42-0
(R)-quinuclidin-3-ol
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (R)-quinuclidin-3-ol With sodium methylate In toluene at 5℃; Inert atmosphere; Reflux; Stage #2: (S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline In N,N-dimethyl-formamide; toluene at 60℃; Reflux; | 72% |
| Stage #1: (R)-quinuclidin-3-ol With 1,1'-Carbonyl-di-(1,2,4-triazole); triethylamine In Isopropyl acetate at 20℃; for 2h; Stage #2: (S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline In Isopropyl acetate for 4h; Product distribution / selectivity; Heating / reflux; |
- 25333-42-0
(R)-quinuclidin-3-ol
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (R)-quinuclidin-3-ol With sodium hydride In toluene at 80℃; for 1h; Stage #2: propyl (1S)-1-phenyl-3,4-dihydro-2(1H)isoquinolinecarboxylate In toluene for 18h; Reflux; | 63.9% |
- 180468-42-2
(S)-N-carboxylic acid ethyl ester-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| Stage #1: (3R)-1-azabicyclo[2.2.2]octan-3-ol hydrochloride With sodium methylate at 5 - 30℃; Inert atmosphere; Stage #2: (S)-N-carboxylic acid ethyl ester-1-phenyl-1,2,3,4-tetrahydroisoquinoline In N,N-dimethyl-formamide; toluene at 60℃; Reflux; | 51% |
- 180468-42-2
(S)-N-carboxylic acid ethyl ester-1-phenyl-1,2,3,4-tetrahydroisoquinoline
- 242478-37-1
solifenacin
| Conditions | Yield |
|---|---|
| Stage #1: sodium (R)-quinuclidin-3-ol With sodium methylate In N,N-dimethyl-formamide; toluene at 25℃; Inert atmosphere; Reflux; Stage #2: (S)-N-carboxylic acid ethyl ester-1-phenyl-1,2,3,4-tetrahydroisoquinoline In N,N-dimethyl-formamide; toluene at 70℃; Reflux; | 50% |
Solifenacin Specification
The Solifenacin is an organic compound with the formula C23H26N2O2. The IUPAC name of this chemical is 1-azabicyclo[2.2.2]octan-3-yl(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate. With the CAS registry number 242478-37-1, it is also named as 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-. Besides, it is used in the treatment of overactive bladder with or without urge incontinence.
Physical properties about Solifenacin are: (1)ACD/LogP: 4.159; (2)ACD/LogD (pH 5.5): 1.20; (3)ACD/LogD (pH 7.4): 2.53; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 20.09; (6)ACD/KOC (pH 5.5): 4.74 ; (7)ACD/KOC (pH 7.4): 102.71; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.649; (11)Molar Refractivity: 105.823 cm3; (12)Molar Volume: 290.574 cm3; (13)Polarizability: 41.951 10-24cm3; (14)Surface Tension: 57.4669990539551 dyne/cm; (15)Density: 1.247 g/cm3; (16)Flash Point: 259.526 °C ; (17)Enthalpy of Vaporization: 77.52 kJ/mol; (18)Boiling Point: 505.515 °C at 760 mmHg
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]2C1CCN(CC1)C2)N5[C@@H](c3ccccc3)c4ccccc4CC5
(2)InChI: InChI=1/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1(3)InChIKey: FBOUYBDGKBSUES-VXKWHMMOBQ
(4)Std. InChI: InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1
(5)Std. InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
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