- 423165-13-38-Azabicyclo[3.2.1]octane,3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-,(3-exo)-
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Cas Database |
| Name |
3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]]octane P-Toluenesulfonate |
EINECS | N/A |
| CAS No. | 423165-08-6 | Density | N/A |
| PSA | 105.49000 | LogP | 4.81670 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C20H30N4O3S | Boiling Point | 402.4 °C at 760 mmHg |
| Molecular Weight | 406.549 | Flash Point | 197.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane 4-methylbenzenesulfonate (1:1); |
Article Data | 4 |
3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]]octane P-Toluenesulfonate Synthetic route
- 423165-13-3
exo-8-benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
- 104-15-4
toluene-4-sulfonic acid
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| With 5%-palladium/activated carbon; hydrogen In methanol at 50℃; under 2250.23 Torr; Solvent; Time; Inert atmosphere; Large scale; | 92% |
| With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 2585.81 Torr; Inert atmosphere; | 86% |
| With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 6723.1 Torr; for 17h; | 80% |
| With palladium 10% on activated carbon; hydrogen In methanol at 20℃; | 80% |
- 76272-34-9
8-Benzyl-1αH,5αH-nortropan-3-one Oxime
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: sodium; propan-1-ol / toluene / 12 h / Reflux; Inert atmosphere 2: tetrahydrofuran / 72 h / 20 °C / Inert atmosphere 3: hydrogenchloride / methanol; 1,4-dioxane / 2 h / 20 °C / Inert atmosphere 4: sodium carbonate / water; dichloromethane / 0 - 20 °C / Inert atmosphere 5: phosphorus pentachloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 6: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 7: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 8: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme | |
| Multi-step reaction with 4 steps 1.1: sodium / pentan-1-ol / 4 h / Reflux 2.1: sodium carbonate / dichloromethane / 2.5 h / 0 - 20 °C 3.1: phosphorus pentachloride; pyridine / dichloromethane / 4 h / 20 °C / Inert atmosphere; Cooling with ice 3.2: 17.5 h / 0 - 20 °C / Inert atmosphere 3.3: 2 h / Inert atmosphere; Reflux 4.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C View Scheme |
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: tetrahydrofuran / 72 h / 20 °C / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / 2 h / 20 °C / Inert atmosphere 3: sodium carbonate / water; dichloromethane / 0 - 20 °C / Inert atmosphere 4: phosphorus pentachloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 5: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 6: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 7: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme | |
| Multi-step reaction with 3 steps 1.1: sodium carbonate / dichloromethane / 2.5 h / 0 - 20 °C 2.1: phosphorus pentachloride; pyridine / dichloromethane / 4 h / 20 °C / Inert atmosphere; Cooling with ice 2.2: 17.5 h / 0 - 20 °C / Inert atmosphere 2.3: 2 h / Inert atmosphere; Reflux 3.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C View Scheme |
- 132259-54-2
exo-(8-benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-carbamic acid tert-butyl ester
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: hydrogenchloride / methanol; 1,4-dioxane / 2 h / 20 °C / Inert atmosphere 2: sodium carbonate / water; dichloromethane / 0 - 20 °C / Inert atmosphere 3: phosphorus pentachloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 4: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 5: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 6: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme |
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 2: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme |
- 76272-36-1
8-benzyl-8-aza-bicyclo[3.2.1]oct-3-yl-amine
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: sodium carbonate / water; dichloromethane / 0 - 20 °C / Inert atmosphere 2: phosphorus pentachloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 3: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 4: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 5: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme |
- 376348-67-3
exo-N-(8-benzyl-8-azabicyclo[3.2.1]oct-3-yl)-2-methylpropanamide
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: phosphorus pentachloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 3: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 4: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1.1: phosphorus pentachloride; pyridine / dichloromethane / 4 h / 20 °C / Inert atmosphere; Cooling with ice 1.2: 17.5 h / 0 - 20 °C / Inert atmosphere 1.3: 2 h / Inert atmosphere; Reflux 2.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C View Scheme |
- 28957-72-4
N-benzylnortropinone
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 9 steps 1: hydroxylamine hydrochloride; sodium hydroxide / ethanol; water / 20 h / Inert atmosphere; Reflux 2: sodium; propan-1-ol / toluene / 12 h / Reflux; Inert atmosphere 3: tetrahydrofuran / 72 h / 20 °C / Inert atmosphere 4: hydrogenchloride / methanol; 1,4-dioxane / 2 h / 20 °C / Inert atmosphere 5: sodium carbonate / water; dichloromethane / 0 - 20 °C / Inert atmosphere 6: phosphorus pentachloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 7: dichloromethane; tert-Amyl alcohol / 0 - 20 °C / Inert atmosphere 8: acetic acid / ethyl acetate / 0.5 h / 80 °C / Inert atmosphere 9: palladium 10% on activated carbon; hydrogen / methanol / 20 °C / 2585.81 Torr / Inert atmosphere View Scheme | |
| Multi-step reaction with 5 steps 1.1: hydroxylamine hydrochloride; sodium hydrogencarbonate / water; ethanol / 2 h / Inert atmosphere 2.1: sodium / pentan-1-ol / 4 h / Reflux 3.1: sodium carbonate / dichloromethane / 2.5 h / 0 - 20 °C 4.1: phosphorus pentachloride; pyridine / dichloromethane / 4 h / 20 °C / Inert atmosphere; Cooling with ice 4.2: 17.5 h / 0 - 20 °C / Inert atmosphere 4.3: 2 h / Inert atmosphere; Reflux 5.1: palladium 10% on activated carbon; hydrogen / methanol / 20 °C View Scheme |
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
- 376348-80-0
benzyl (S)-3-((1R,3R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropylcarbamate
| Conditions | Yield |
|---|---|
| With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 20℃; Inert atmosphere; | 93% |
- 376348-78-6
4,4-difluorocyclohexanecarboxylic acid (3-oxo-1-phenyl-propyl)-amide
- 423165-08-6
exo-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane p-toluenesulfonate
- 376348-65-1
maraviroc
| Conditions | Yield |
|---|---|
| With sodium tris(acetoxy)borohydride In ethyl acetate at 0 - 15℃; for 2h; Inert atmosphere; Large scale; | 91% |
| With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 20℃; Inert atmosphere; optical yield given as %ee; | 78% |
3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]]octane P-Toluenesulfonate Specification
The 3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]]octane P-Toluenesulfonate has the CAS registry number 423165-08-6. This chemical's molecular formula is C20H30N4O3S and molecular weight is 406.54. What's more, its systematic name is 3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane 4-methylbenzenesulfonate (1:1).
Physical properties of 3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]]octane P-Toluenesulfonate are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.95 Å2; (13)Flash Point: 197.1 °C; (14)Enthalpy of Vaporization: 65.35 kJ/mol; (15)Boiling Point: 402.4 °C at 760 mmHg; (16)Vapour Pressure: 1.1E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=S(=O)(O)c1ccc(cc1)C.n1nc(n(c1C)C3CC2NC(CC2)C3)C(C)C
(2)InChI: InChI=1/C13H22N4.C7H8O3S/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10;1-6-2-4-7(5-3-6)11(8,9)10/h8,10-12,14H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)
(3)InChIKey: BVRVOZLPVSXSLY-UHFFFAOYAH
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