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Cas Database |
| Name |
Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride |
EINECS | N/A |
| CAS No. | 64168-68-9 | Density | N/A |
| PSA | 15.77000 | LogP | 1.22090 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H14ClNO | Boiling Point | 250.7 °C at 760 mmHg |
| Molecular Weight | 175.658 | Flash Point | 105.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane],hydrochloride (9CI); |
Article Data | 1 |
Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride Synthetic route
- 1774-47-6
trimethylsulfoxonium iodide
- 1193-65-3
3-quinuclidinone hydrochloride
- 64168-68-9
Spiro- Hydrochlorid
| Conditions | Yield |
|---|---|
| Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In dimethyl sulfoxide at 25 - 30℃; for 0.5h; Inert atmosphere; Stage #2: 3-quinuclidinone hydrochloride In dimethyl sulfoxide at 25℃; for 8h; Inert atmosphere; | 70% |
- 64168-68-9
Spiro- Hydrochlorid
- 107220-26-8
3-hydroxy-3-(mercaptomethyl)quinuclidine
| Conditions | Yield |
|---|---|
| With hydrogen sulfide; sodium hydroxide In water at 45℃; for 2.5h; | 50% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogen sulfide; sodium hydroxide / water / 2.5 h / 45 °C 2: toluene-4-sulfonic acid / isopropyl alcohol / 3 h / 70 °C View Scheme |
- 64168-68-9
Spiro- Hydrochlorid
- 173553-37-2
2-methylspiro (1,3-oxathiolane-5,3')quinuclidine hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogen sulfide; sodium hydroxide / water / 2.5 h / 45 °C 2: boron trifluoride diethyl etherate / dichloromethane View Scheme |
Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride Specification
The systematic name of Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride is Spiro[4-azabicyclo[2.2.2]octane-2,2'-oxirane] hydrochloride (1:1). With the CAS registry number 64168-68-9, it is also named as Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] HCl. In addition, In addition, its molecular formula is C8H14ClNO and its molecular weight is 175.66.
The other characteristics of Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride can be summarized as: (1)ACD/LogP: 0.83; (2)of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 2; (8)H bond donors: 0; (9)Freely Rotating Bonds: 0; (10)Polar Surface Area: 15.77 Å2; (11)Flash Point: 105.4 °C; (12)Enthalpy of Vaporization: 49.78 kJ/mol; (13)Boiling Point: 250.7 °C at 760 mmHg; (14)Vapour Pressure: 0.017 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Cl.C1CN2CCC1C3(C2)CO3
(2)InChI:InChI=1/C8H13NO.ClH/c1-3-9-4-2-7(1)8(5-9)6-10-8;/h7H,1-6H2;1H
(3)InChIKey:GCLCYDKLKBIAOF-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C8H13NO.ClH/c1-3-9-4-2-7(1)8(5-9)6-10-8;/h7H,1-6H2;1H
(5)Std. InChIKey:GCLCYDKLKBIAOF-UHFFFAOYSA-N
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