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| CAS No.: | 6238-33-1 |
|---|---|
| Name: | ETHYL 3-QUINUCLIDINECARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C10H17NO2 |
| Molecular Weight: | 183.25 |
| Synonyms: | 3-Quinuclidinecarboxylicacid, ethyl ester (7CI,8CI);3-Carbethoxyquinuclidine;Ethyl 3-quinuclidinecarboxylate; |
| EINECS: | 604-604-1 |
| Density: | 1.09 g/cm3 |
| Boiling Point: | 240.8 °C at 760 mmHg |
| Flash Point: | 89.6 °C |
| PSA: | 29.54000 |
| LogP: | 0.82920 |
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- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 75208-40-1
quinuclidine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With water for 3h; Heating; | 100% |
| With hydrogenchloride for 5h; Heating; | |
| With hydrogenchloride Heating; |
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 5176-22-7
3-hydroxymethyl-1-azabicyclo[2.2.2]octane
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether for 2h; Heating; | 91% |
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 6238-34-2
1-azabicyclo<2.2.2>octane-3-carboxylic acid hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 4h; Heating; | 80% |
- 188290-36-0
thiophene
- 108-86-1
bromobenzene
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 591-51-5
phenyllithium
- 57734-76-6
di(2-thienyl)(3-quinuclidyl)carbinol hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: bromobenzene With lithium In diethyl ether for 1h; Metallation; Heating; Stage #2: thiophene; phenyllithium at 25℃; for 0.75h; Addition; Stage #3: 3-quinuclidinecarboxylic acid ethyl ester In diethyl ether at -10 - -5℃; for 0.5h; Condensation; | 67.4% |
- 188290-36-0
thiophene
- 108-86-1
bromobenzene
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 57734-76-6
di(2-thienyl)(3-quinuclidyl)carbinol hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: bromobenzene With lithium In diethyl ether for 1h; Metallation; Heating; Stage #2: thiophene In diethyl ether at 20℃; for 1.5h; Metallation; Stage #3: 3-quinuclidinecarboxylic acid ethyl ester With hydrogenchloride In diethyl ether; water at -10 - 20℃; for 1.5h; Addition; | 67% |
- 126145-44-6
N-Hydroxy-2-(2-oxo-pyrrolidin-1-yl)-acetamidine
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran; mineral oil Inert atmosphere; Schlenk technique; Molecular sieve; Reflux; | 47% |
- 1003-09-4
2-bromothiophene
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 60697-86-1
(3-quinuclidyl)(2-thienyl)ketone
| Conditions | Yield |
|---|---|
| (i) Mg, Et2O, (ii) /BRN= 473684/; Multistep reaction; |
- 1003-09-4
2-bromothiophene
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 57734-75-5
(3-Quinuclidyl) di(2-thienyl) carbinol
| Conditions | Yield |
|---|---|
| (i) Mg, Et2O, (ii) /BRN= 473684/; Multistep reaction; |
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 5713-61-1
thiophen-2-yl magnesium bromide
- 60697-86-1
(3-quinuclidyl)(2-thienyl)ketone
| Conditions | Yield |
|---|---|
| In diethyl ether |
- 6238-33-1
3-quinuclidinecarboxylic acid ethyl ester
- 5713-61-1
thiophen-2-yl magnesium bromide
- 57734-75-5
(3-Quinuclidyl) di(2-thienyl) carbinol
| Conditions | Yield |
|---|---|
| In diethyl ether |
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Specification
The 1-Azabicyclo[2. 2. 2]octane-3-carboxylicacid, ethyl ester, with the CAS registry number of 6238-33-1, is also known as 3-Carbethoxyquinuclidine. It belongs to the product category of Quinuclidine Derivatives. This chemical's molecular formula is C10H17NO2 and molecular weight is 183.25. What's more, its systematic name is called Ethyl 1-azabicyclo[2. 2. 2]octane-3-carboxylate.
Physical properties about 1-Azabicyclo[2. 2. 2]octane-3-carboxylicacid, ethyl ester are: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.65; (4)ACD/LogD (pH 7.4): -0.57; (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): 1.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 49.95 cm3; (15)Molar Volume: 167.6 cm3; (16)Polarizability: 19.8×10-24 cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 89.6 °C; (20)Enthalpy of Vaporization: 47.77 kJ/mol; (21)Boiling Point: 240.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0373 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce Quiniuclidin-3-yl-methanol. The reaction needs reagent LiAlH4 and solvent Diethyl ether. Other condition of this reaction is reaction time of 2 hours at heating. The yield is about 91 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C1CN2CCC1CC2
(2) InChI: InChI=1/C10H17NO2/c1-2-13-10(12)9-7-11-5-3-8(9)4-6-11/h8-9H,2-7H2,1H3
(3) InChIKey: ZNYZKXCVJJQSEU-UHFFFAOYAG