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60142-96-3

60142-96-3 structural image
Product Name: Gabapentin
Formula: C9H17NO2
Synonyms: 1-(Aminomethyl)-cyclohexaneacetic acid;Gabapentin - CAS 60142-96-3 - Calbiochem;L-type Voltage Gated Ca2+ Channel Blocke, Gabapentin;Neurontin
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form White to off-white crystalline solid; crystals from ethanol/ether
Taste Bitter
Melting Point 162-166 °C; also reported as 165-167 °C
Solubility >25.7 [ug/mL] (The mean of the results at pH 7.4)
LogP 1.25
Stability/Shelf Life Stable under recommended storage conditions.
Decomposition Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx).
Dissociation Constants 3.7
Collision Cross Section 138.6 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Other Experimental Properties Isoelectric point = 7.14

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Skull and Crossbones
Acute Toxicity
GHS06

Exclamation Mark
Irritant
GHS07

Health Hazard
GHS08
GHS Hazard Statements H225:Flammable liquids
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
H360:Reproductive toxicity
H370:Specific target organ toxicity, single exposure
Precautionary Statement Codes P201:Obtain special instructions before use.
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P260:Do not breathe dust/fume/gas/mist/vapours/spray.
P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P311:Call a POISON CENTER or doctor/physician.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P308+P313:IF exposed or concerned: Get medical advice/attention.
P370+P378:In case of fire: Use … for extinction.
P403+P235:Store in a well-ventilated place. Keep cool.

COMPUTED DESCRIPTORS

Molecular Weight 171.24 g/mol
XLogP3 -1.1
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 3
Exact Mass 171.125928785 g/mol
Monoisotopic Mass 171.125928785 g/mol
Topological Polar Surface Area 63.3 Ų
Heavy Atom Count 12
Formal Charge 0
Complexity 162
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

Description

Gabapentin is approved to prevent and control partial seizures, relieve postherpetic neuralgia after shingles and moderate-to-severe restless legs syndrome. Gabapentin is available in both branded and generic forms.

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