5-methyl-1,2-oxazol-3-amine

• ChemBase编号: 85615
• 分子式: C4H6N2O
• 平均质量: 98.10324
• 单一同位素质量: 98.04801282
• SMILES: n1c(cc(o1)C)N
• Canonical SMILES: Nc1noc(c1)C
• InChI: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)
• InChIKey: FKPXGNGUVSHWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2-oxazol-3-amine
• IUPAC传统名: 5-methyl-1,2-oxazol-3-amine
• 别名: 3-氨基-5-甲基异噁唑; 5-Methyl-3-isoxazolamine; 5-Methyl-3-aminoisoxazole; 5-Methyl-3-isoxazolylamine; NSC 159134; 3-Amino-5-methylisoxazole; 3-Amino-5-methylisoxazole; 5-Methylisoxazol-3-amine; 5-Methyl-1,2-oxazol-3-amine; 3-Amino-5-methylisoxazole 97%; 5-methylisoxazol-3-amine; 3-Amino-5-methylisoxazole

登记号

• CAS号: 1072-67-9
• EC号: 214-013-6
• MDL号: MFCD00003155
• Beilstein号: 108110
• PubChem SID: 162072731; 24853889
• PubChem CID: 66172

理论计算性质

• Acid pKa: 17.824781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30250248
• LogD (pH = 7.4): 0.3028793
• Log P: 0.3028841
• 摩尔折射率: 27.6636 cm^3
• 极化性: 9.255744 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59-61 °C(lit.); 61-63°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H6N2O

详细说明

Sigma Aldrich - 232270

包装
50 g in poly bottle

Toronto Research Chemicals - A616920

Sulfamethoxazole (SMX) (S699086) impurity. A degradation product in water by a bioluminescence method during application of the electro-Fenton treatment.

参考文献

• Herber, T., et al.: Toxicol. Lett., 131, 5 (2002)
• Rutishauser, B., et al.: Environ. Toxicol. Chem., 2004, 23, 857 (2002)
• Blackwell, P., et al.: J. Agric. Food Chem., 2005, 53, 2192 (2002)