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| CAS No.: | 60142-96-3 |
|---|---|
| Name: | Gabapentin hydrochloride |
| Molecular Structure: | |
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|
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| Formula: | C9H17NO2 |
| Molecular Weight: | 171.239 |
| Synonyms: | 1-(Aminomethyl)cyclohexaneacetic acid;Neurontin;Serada;Vultin; |
| EINECS: | 262-076-3 |
| Density: | 1.058 g/cm3 |
| Melting Point: | 162 °C |
| Boiling Point: | 314.4 °C at 760 mmHg |
| Flash Point: | 144 °C |
| Solubility: | H2O: 10mg/mL |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 61-36/37/38 |
| Safety: | 53-26-36/37/39-45-36 |
| PSA: | 63.32000 |
| LogP: | 2.07060 |
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Specification
The Gabapentin hydrochloride is an organic compound with the formula C9H17NO2. The IUPAC name of this chemical is 2-[1-(aminomethyl)cyclohexyl]acetic acid. With the CAS registry number 60142-96-3, it is also named as [1-(Aminomethyl)cyclohexyl]acetic acid. The product's categories are Miscellaneous Biochemicals; Organic Acids; APIs; Intermediates & Fine Chemicals; Pharmaceuticals; API's; GABA/Glycine receptor; Ion channels. Besides, it is white to off-white crystalline powder, which should be stored in a cool and dry place. It is used as conventional anti-epileptic drugs, for who can not be satisfied with control or can not tolerate the limitations of seizures in patients with epilepsy, as well as additional treatment with the limitations, subsequently the body-oriented attack in patients with epilepsy.
Physical properties about Gabapentin hydrochloride are: (1)ACD/LogP: 1.19; (2)ACD/LogD (pH 5.5): -1.36; (3)ACD/LogD (pH 7.4): -1.31; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.488; (13)Molar Refractivity: 46.69 cm3; (14)Molar Volume: 161.8 cm3; (15)Polarizability: 18.51c×10-24cm3; (16)Surface Tension: 47 dyne/cm; (17)Density: 1.058 g/cm3; (18)Flash Point: 144 °C; (19)Enthalpy of Vaporization: 61.1 kJ/mol; (20)Boiling Point: 314.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000101 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-oxo-2-aza-spiro[4.5]decane-4-carboxylic acid methyl ester. This reaction will need reagent H2O and solvent HCl. The yield is about 75.2%.
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When you are using this chemical, please be cautious about it as the following:
It may cause harm to the unborn child. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and avoid exposure - obtain special instructions before use. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC1(CN)CCCCC1
(2)InChI: InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
(3)InChIKey: UGJMXCAKCUNAIE-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
(5)Std. InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intravenous | > 1gm/kg (1000mg/kg) | Drugs of the Future. Vol. 11, Pg. 518, 1986. | |
| mouse | LD | oral | > 8053mg/kg (8053mg/kg) | Drugs of the Future. Vol. 9, Pg. 418, 1984. | |
| rat | LD | intravenous | > 2gm/kg (2000mg/kg) | Drugs of the Future. Vol. 11, Pg. 518, 1986. | |
| rat | LD | oral | > 8gm/kg (8000mg/kg) | Drugs of the Future. Vol. 11, Pg. 518, 1986. |