5-(aminomethyl)-1,2-oxazol-3-ol

• ChemBase编号: 174865
• 分子式: C4H6N2O2
• 平均质量: 114.10264
• 单一同位素质量: 114.04292744
• SMILES: c1c(onc1O)CN
• Canonical SMILES: NCc1cc(no1)O
• InChI: InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)
• InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(aminomethyl)-1,2-oxazol-3-ol
• IUPAC传统名: muscimol
• 别名: 5-Aminomethyl-3-hydroxyisoxazole; 5-(Aminomethyl)-3(2H)-isoxazolone; Agarin; Agarine; NSC 333569; Pantherine; Muscimol

登记号

• CAS号: 2763-96-4
• PubChem SID: 164230775
• PubChem CID: 4266

理论计算性质

• Acid pKa: 5.7831507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.977992
• LogD (pH = 7.4): -0.77039915
• Log P: -0.65293354
• 摩尔折射率: 28.1453 cm^3
• 极化性: 10.367029 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Beige Solid
• 熔点: >146°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Hygroscopic, Store in Freezer at -20°C

详细说明

Toronto Research Chemicals - M815000

A potent but toxic structural analogue of g-aminobutyric acid (GABA), with a zwitterionic structure that can cross the blood-brain barrier.

参考文献

• Smart, T., et al.: Br. J. Pharmacol., 103, 1837 (1991)
• Holden, J., et al.: J. Biol. Chem., 277, 18785 (1991)