3-(aminomethyl)-5-methylhexanoic acid

• ChemBase编号: 67290
• 分子式: C8H17NO2
• 平均质量: 159.22608
• 单一同位素质量: 159.12592879
• SMILES: C(=O)(CC(CC(C)C)CN)O
• Canonical SMILES: NCC(CC(=O)O)CC(C)C
• InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
• InChIKey: AYXYPKUFHZROOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-5-methylhexanoic acid
• IUPAC传统名: 3-(aminomethyl)-5-methylhexanoic acid
• 别名: 3-(Aminomethyl)-5-methylhexanoic acid; 3-(Aminomethyl)-5-methylhexanoic Acid; rac-PD-144723; rac-CI-1008; (+/-)-Pregabalin; rac-Pregabalin

登记号

• CAS号: 128013-69-4
• PubChem SID: 162033026
• PubChem CID: 4715169

理论计算性质

• Acid pKa: 4.8009205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4076396
• LogD (pH = 7.4): -1.3444575
• Log P: -1.3455846
• 摩尔折射率: 43.68 cm^3
• 极化性: 17.506392 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 160-167°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - P704800

A GABA analogue used as an anticonvulsant.Controlled substance in the United States.Not controlled in Germany

参考文献

• Taylor, C.P., at al.: Epilepsy Res., 14, 11 (1993)
• Field, M.J., et al.: Pain, 80, 391 (1999)