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| CAS No.: | 68134-81-6 |
|---|---|
| Name: | Gacyclidine |
| Molecular Structure: | |
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| Formula: | C16H25NS |
| Molecular Weight: | 263.44 |
| Synonyms: | GK 11;1-(cis-2-Methyl-1-(2-thienyl)cyclohexyl)piperidine;Methyl-2-R-(piperidine-1-)-1-(thienyl-2)1-cyclohexene;1-[(1R,2S)-2-Methyl-1-thiophen-2-yl-cyclohexyl]piperidine;Piperidine,1-[(1R,2S)-2-methyl-1-(2-thienyl)- cyclohexyl]-,rel-; |
| Density: | 1.054 g/cm3 |
| Melting Point: | 80-81 °C(Solv: hexane (110-54-3); ethyl ether (60-29-7)) |
| Boiling Point: | 352.5 °C at 760 mmHg |
| Flash Point: | 167 °C |
| PSA: | 31.48000 |
| LogP: | 4.57730 |
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- Total:37 Page 1 of 1 1
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Specification
The Piperidine, 1-(2-methyl-1-(2-thienyl)cyclohexyl)-, cis-, with the CAS registry number 68134-81-6, is also known as 1-(cis-2-Methyl-1-(2-thienyl)cyclohexyl)piperidine. This chemical's molecular formula is C16H25NS and molecular weight is 263.44. What's more, its systematic name is 1-[(1R,2S)-2-methyl-1-(thiophen-2-yl)cyclohexyl]piperidine. Its classification codes are: (1)Central Nervous System Agents; (2)Excitatory Amino Acid Agents; (3)Excitatory amino acid antagonists; (4)Neuroprotective Agents; (5)Neurotransmitter Agents; (6)Protective Agents. Gacyclidine is a psychoactive drug which acts as a dissociative via functioning as a non-competitive NMDA receptor antagonist. It is closely related to phencyclidine (PCP), and specifically, is a derivative of tenocyclidine.
Physical properties of Piperidine, 1-(2-methyl-1-(2-thienyl)cyclohexyl)-, cis- are: (1)ACD/LogP: 5.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 6.79; (6)ACD/BCF (pH 7.4): 266.61; (7)ACD/KOC (pH 5.5): 22.23; (8)ACD/KOC (pH 7.4): 872.96; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.48 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 79.78 cm3; (15)Molar Volume: 249.7 cm3; (16)Polarizability: 31.62×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.054 g/cm3; (19)Flash Point: 167 °C; (20)Enthalpy of Vaporization: 59.73 kJ/mol; (21)Boiling Point: 352.5 °C at 760 mmHg; (22)Vapour Pressure: 3.83E-05 mmHg at 25°C.
Preparation: the condensation of 2-methylcyclohexanone (I) with 2-thienyl lithium (II) or 2-thienylmagnesium bromide (III) gives cyclohexanol (IV) as a diastereomeric mixture, which was treated with Na-N3 in trichloroacetic acid to yield the azide (V). The reduction of (V) with LiAlH4 or RaNi/iPr-OH affords the corresponding amine (VI), preferentially with the cis-configuration. Finally, this compound is condensed with 1,5-dibromopentane (VII) by means of K2CO3 in acetonitrile to provide the target compound as a diastereomeric mixture.
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You can still convert the following datas into molecular structure:
(1)SMILES: s1c(ccc1)[C@]3(N2CCCCC2)[C@H](CCCC3)C
(2)Std. InChI: InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1
(3)Std. InChIKey: DKFAAPPUYWQKKF-GOEBONIOSA-N