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| CAS No.: | 64744-50-9 |
|---|---|
| Name: | Gabapentin-lactam |
| Molecular Structure: | |
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| Formula: | C9H15NO |
| Molecular Weight: | 153.224 |
| Synonyms: | 3,3-Pentamethylene-4-butyrolactam;2-Azaspiro[4.5]decan-3-one; |
| EINECS: | 451-630-1 |
| Density: | 1.05 g/cm3 |
| Melting Point: | 84-89 °C(lit.) |
| Boiling Point: | 330.1 °C at 760 mmHg |
| Flash Point: | 192.3 °C |
| Appearance: | white solid |
| Safety: | 22-24/25 |
| PSA: | 29.10000 |
| LogP: | 1.78560 |
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- 99189-60-3
[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| Stage #1: [1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid With sodium hydroxide; sodium hypochlorite In water at 0 - 40℃; for 3.5h; Stage #2: With hydrogenchloride In water at 100 - 105℃; for 3h; pH=8.2 - 8.8; Product distribution / selectivity; Heating / reflux; | 100% |
| Stage #1: [1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid With sodium hydroxide; sodium hypochlorite In water at 0 - 50℃; for 3h; Stage #2: With hydrogenchloride In water at 100 - 105℃; for 3h; pH=11 - 12; Product distribution / selectivity; | 93.8% |
| Stage #1: [1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid With sodium hydroxide In water at 20 - 30℃; for 0.5h; Stage #2: With sode de l'acide trichloroisocyanurique In water at 0 - 20℃; for 5h; Stage #3: In water; toluene at 80℃; for 8h; Reagent/catalyst; | 85% |
| Multi-step reaction with 2 steps 1.1: trichloroisocyanuric acid / methanol / 1.75 h / 20 - 25 °C 2.1: sodium hydroxide / water / 4 h / 0 - 20 °C 2.2: 8 h / 80 °C View Scheme |
- 133481-09-1
(1-cyanocyclohexyl)-acetic acid
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| Stage #1: (1-cyanocyclohexyl)-acetic acid With sodium hydroxide In water pH=12; Stage #2: With hydrogen In water; toluene at 80 - 85℃; under 3750.38 - 7500.75 Torr; Inert atmosphere; | 97.3% |
| With chromium-promoted Raney-nickel; hydrogen In water at 110℃; under 15757.7 Torr; for 9h; Reagent/catalyst; Temperature; Autoclave; | 95.3% |
- 4172-99-0
(1-cyanocyclohexyl)acetonitrile
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| Stage #1: (1-cyanocyclohexyl)acetonitrile With sodium hydrogencarbonate at 25℃; for 28h; pH=7.4 - 7.5; Enzymatic reaction; Stage #2: With sodium hydroxide In water at 20℃; Stage #3: With hydrogen In water at 80℃; under 7500.75 Torr; Concentration; Time; Inert atmosphere; | 93.63% |
- 1130-32-1
3-azaspiro[5,5]undecane-2,4-dione
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| With methanol; tert-butylhypochlorite; potassium tert-butylate; potassium bromide at 60℃; for 24h; Hofmann type rearrangement; Inert atmosphere; | 92% |
| With bromine; sodium hydroxide In water at 0 - 85℃; Product distribution / selectivity; |
- 955362-91-1
1-(aminomethyl)cyclohexaneacetic acid potassium salt
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; bis(trichloromethyl) carbonate; potassium hydroxide In water; acetonitrile at 20℃; for 0.00277778h; Inert atmosphere; | 92% |
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| With Raney Nickel In water at 80℃; under 7500.75 Torr; for 18h; pH=13.5; | 91.9% |
- 133938-45-1
ethyl 1-nitromethyl-1-cyclohexaneacetate
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| In palladium-carbon; ethanol | 91.6% |
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| With nickel In ethanol at 110℃; for 21h; | 90% |
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| With hydrogen In water at 80℃; under 7500.75 Torr; for 20h; pH=13.5; | 90% |
- 64744-50-9
gabapentin-lactam
| Conditions | Yield |
|---|---|
| Stage #1: C10H16ClNO3 With sodium hydroxide In water at 0 - 20℃; for 4h; Stage #2: In toluene at 80℃; for 8h; | 90% |
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Specification
The Gabapentin-lactam, with the CAS registry number 64744-50-9, is also known as beta,beta-Pentamethylen-gamma-butyrolactam. It belongs to the product categories of Intermediates of Gabapentin; (Intermediate of gabapentin); Heterocyclic Compounds; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals. This chemical's molecular formula is C9H15NO and molecular weight is 153.2215. Its IUPAC name is called 3-azaspiro[4.5]decan-2-one. This chemical's classification code is Drug / Therapeutic Agent. This chemical is white solid which reduces protein aggregates and improves motor performance in a transgenic mouse model of Huntington disease. What's more, this chemical opens mitochondrial ATP-dependent potassium channels. When you are using this chemical, please be cautious about it. You should not breathe its dust. In addition, you must avoid contacting it with skin and eyes.
Physical properties of Gabapentin-lactam: (1)ACD/LogP: 0.62; (2)ACD/LogD (pH 5.5): 0.62; (3)ACD/LogD (pH 7.4): 0.62; (4)ACD/BCF (pH 5.5): 1.76; (5)ACD/BCF (pH 7.4): 1.76; (6)ACD/KOC (pH 5.5): 52.07; (7)ACD/KOC (pH 7.4): 52.07; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Index of Refraction: 1.509; (11)Molar Refractivity: 43.4 cm3; (12)Molar Volume: 145.2 cm3; (13)Surface Tension: 38.1 dyne/cm; (14)Density: 1.05 g/cm3; (15)Flash Point: 192.3 °C; (16)Enthalpy of Vaporization: 57.27 kJ/mol; (17)Boiling Point: 330.1 °C at 760 mmHg; (18)Vapour Pressure: 0.000169 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC2(CC1)CC(=O)NC2
(2)InChI: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
(3)InChIKey: JAWPQJDOQPSNIQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intravenous | 125mg/kg (125mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 10, Pg. 243, 1960. |