Product Name

  • Name

    Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride

  • EINECS
  • CAS No. 64168-68-9
  • Article Data1
  • CAS DataBase
  • Density
  • Solubility
  • Melting Point
  • Formula C8H14ClNO
  • Boiling Point 250.7 °C at 760 mmHg
  • Molecular Weight 175.658
  • Flash Point 105.4 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 64168-68-9 (Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane] hydrochloride)
  • Hazard Symbols
  • Synonyms Spiro[1-azabicyclo[2.2.2]octane-3,2'-oxirane],hydrochloride (9CI);
  • PSA 15.77000
  • LogP 1.22090

Synthetic route

trimethylsulfoxonium iodide
1774-47-6

trimethylsulfoxonium iodide

3-quinuclidinone hydrochloride
1193-65-3

3-quinuclidinone hydrochloride

Spiro- Hydrochlorid
64168-68-9

Spiro- Hydrochlorid

Conditions
ConditionsYield
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%
Spiro- Hydrochlorid
64168-68-9

Spiro- Hydrochlorid

3-hydroxy-3-(mercaptomethyl)quinuclidine
107220-26-8

3-hydroxy-3-(mercaptomethyl)quinuclidine

Conditions
ConditionsYield
With hydrogen sulfide; sodium hydroxide In water at 45℃; for 2.5h;50%
Spiro- Hydrochlorid
64168-68-9

Spiro- Hydrochlorid

trans-cevimeline

trans-cevimeline

cevimeline

cevimeline

Conditions
ConditionsYield
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
Spiro- Hydrochlorid
64168-68-9

Spiro- Hydrochlorid

2-methylspiro (1,3-oxathiolane-5,3')quinuclidine hydrochloride
173553-37-2

2-methylspiro (1,3-oxathiolane-5,3')quinuclidine hydrochloride

Conditions
ConditionsYield
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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