2-[1-(aminomethyl)cyclohexyl]acetic acid hydrochloride

• ChemBase ID: 72626
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1CCCC(C1)(CC(=O)O)CN.Cl
• Canonical SMILES: NCC1(CCCCC1)CC(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h1-7,10H2,(H,11,12);1H
• InChIKey: XBUDZAQEMFGLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(aminomethyl)cyclohexyl]acetic acid hydrochloride
• IUPAC Traditional name: gabapentin hydrochloride
• Synonyms: Gabarone; Neurontin; Gabapentin Hydrochloride

Database IDs

• CAS Number: 60142-95-2
• PubChem SID: 162037551
• PubChem CID: 6453919

CALCULATED PROPERTIES

• Acid pKa: 4.6313047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3162769
• LogD (pH = 7.4): -1.2728618
• Log P: -1.273033
• Molar Refractivity: 46.3283 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: GABA transporter

Product Information

• Salt Data: Hydrochloride

DETAILS

Selleck Chemicals - S1338

Research Area: Neurological Disease
Biological Activity:
Gabapentin Hydrochloride is a GABA analogue. It was used for the treatment of epilepsy, and currently, gabapentin is widely used to relieve pain, especially neuropathic pain. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Gabapentin