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

• ChemBase编号: 72626
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[1-(aminomethyl)cyclohexyl]acetic acid hydrochloride
• IUPAC传统名: gabapentin hydrochloride
• 别名: Gabarone; Neurontin; Gabapentin Hydrochloride

登记号

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

理论计算性质

• Acid pKa: 4.6313047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3162769
• LogD (pH = 7.4): -1.2728618
• Log P: -1.273033
• 摩尔折射率: 46.3283 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: GABA transporter

产品相关信息

• 成盐信息: Hydrochloride

详细说明

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]

参考文献

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