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Cas Database |
| Name |
Vanoxerine dihydrochloride |
EINECS | N/A |
| CAS No. | 67469-78-7 | Density | N/A |
| PSA | 15.71000 | LogP | 6.80100 |
| Solubility | DMSO: >5 mg/mL | Melting Point |
221 °C |
| Formula | C28H32F2N2O.2HCl | Boiling Point | 542.7 °C at 760 mmHg |
| Molecular Weight | 523.494 | Flash Point | 282 °C |
| Transport Information | N/A | Appearance | white solid |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-, hydrochloride (1:2);GBR-12909 dihydrochloride;I 893;1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride; |
Article Data | 2 |
Vanoxerine dihydrochloride Synthetic route
- 637-59-2
1-Bromo-3-phenylpropane
- 61897-33-4
1-[2-(bis(4-fluorophenyl)methoxy)ethyl]piperazine
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; potassium carbonate In ethanol for 3h; Heating; | 60% |
- 67469-69-6
1-(2-(di(4-fluorophenyl)-methoxy)-ethyl)-4-(3-phenylpropyl)piperazine
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol at 15 - 25℃; for 2h; Concentration; Large scale; | 116.9 g |
- 321365-84-8
2-[bis(4-fluorophenyl)methoxy]ethyl iodide
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium carbonate / water; butanone / 24 h / 75 - 80 °C / Large scale 2: hydrogenchloride / ethanol / 2 h / 15 - 25 °C / Large scale View Scheme |
- 637-59-2
1-Bromo-3-phenylpropane
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: acetonitrile / 8 h / 75 - 80 °C / Large scale 2: hydrogenchloride / ethanol / 2 h / 20 - 30 °C / Large scale 3: sodium carbonate / water; butanone / 24 h / 75 - 80 °C / Large scale 4: hydrogenchloride / ethanol / 2 h / 15 - 25 °C / Large scale View Scheme |
- 55455-92-0
1-(3-phenylpropyl)piperazine
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / ethanol / 2 h / 20 - 30 °C / Large scale 2: sodium carbonate / water; butanone / 24 h / 75 - 80 °C / Large scale 3: hydrogenchloride / ethanol / 2 h / 15 - 25 °C / Large scale View Scheme |
- 365-24-2
4,4'-difluorobenzhydryl alcohol
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: sulfuric acid / toluene / 3.75 h / 40 - 85 °C / Large scale 2: sodium iodide / butanone / 24 h / 80 °C / Large scale 3: sodium carbonate / water; butanone / 24 h / 75 - 80 °C / Large scale 4: hydrogenchloride / ethanol / 2 h / 15 - 25 °C / Large scale View Scheme |
- 50366-31-9
2-[bis(4-fluorophenyl)methoxy]ethyl chloride
- 67469-78-7
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium iodide / butanone / 24 h / 80 °C / Large scale 2: sodium carbonate / water; butanone / 24 h / 75 - 80 °C / Large scale 3: hydrogenchloride / ethanol / 2 h / 15 - 25 °C / Large scale View Scheme |
Vanoxerine dihydrochloride Specification
The Vanoxerine dihydrochloride, with the CAS registry number 67469-78-7, is also known as Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-, hydrochloride (1:2). It belongs to the product category of Dopamine receptor. This chemical's molecular formula is C28H32F2N2O.2HCl and molecular weight is 523.49. What's more, its systematic name is 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride. Its classification codes are: (1)Dopamine Agents; (2)Dopamine uptake inhibitors; (3)Neurotransmitter Agents; (4)Neurotransmitter Uptake Inhibitors. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of Vanoxerine dihydrochloride are: (1)ACD/LogP: 5.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 5.06; (5)ACD/BCF (pH 5.5): 136.37; (6)ACD/BCF (pH 7.4): 3717.11; (7)ACD/KOC (pH 5.5): 407.03; (8)ACD/KOC (pH 7.4): 11094.44; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 15.71 Å2; (13)Flash Point: 282 °C; (14)Enthalpy of Vaporization: 82.09 kJ/mol; (15)Boiling Point: 542.7 °C at 760 mmHg; (16)Vapour Pressure: 7.7E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Cl.Fc1ccc(cc1)C(OCCN2CCN(CC2)CCCc3ccccc3)c4ccc(F)cc4
(2)Std. InChI: InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H
(3)Std. InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N
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