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Gabapentin hydrochloride

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Gabapentin hydrochloride

EINECS 262-076-3
CAS No. 60142-96-3 Density 1.058 g/cm3
PSA 63.32000 LogP 2.07060
Solubility H2O: 10mg/mL Melting Point 162 °C
Formula C9H17NO2 Boiling Point 314.4 °C at 760 mmHg
Molecular Weight 171.239 Flash Point 144 °C
Transport Information N/A Appearance white to off-white crystalline powder
Safety 53-26-36/37/39-45-36 Risk Codes 61-36/37/38
Molecular Structure Molecular Structure of 60142-96-3 (Gabapentin hydrochloride) Hazard Symbols ToxicT,IrritantXi

1-(Aminomethyl)cyclohexaneacetic acid;Neurontin;Serada;Vultin;

Article Data 66

Gabapentin hydrochloride 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%.

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:
(2)InChI: InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
(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)

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.

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