60142-96-3

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

Inquiry

CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

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 Å² [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 Å²
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.