(2,4,6-13C3)-1,3,5-triazine-2,4,6-triol

• ChemBase编号: 165154
• 分子式: C3H3N3O3
• 平均质量: 132.05218451
• 单一同位素质量: 132.02750549
• SMILES: n1[13c](n[13c](n[13c]1O)O)O
• Canonical SMILES: O[13c]1n[13c](O)n[13c](n1)O
• InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: ZFSLODLOARCGLH-VMIGTVKRSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-triol
• IUPAC传统名: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-triol
• 别名: 1,3,5-Triazine-2,4,6-triol-13C3; 1,3,5-Triazine-2,4,6-trione-13C3; 2,4,6-Trihydroxy-1,3,5-triazine-13C3; 2,4,6-Trihydroxy-s-triazine-13C3; NSC 6284-13C3; Pseudocyanuric Acid-13C3; Tricyanic Acid-13C3; Cyanuric Acid-13C3

登记号

• CAS号: 201996-37-4
• PubChem SID: 162259287
• PubChem CID: 46781087

理论计算性质

• Acid pKa: 13.5854
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9813941
• LogD (pH = 7.4): 0.9813938
• Log P: 0.9813941
• 摩尔折射率: 28.3023 cm^3
• 极化性: 9.800924 Å^3
• 极化表面积: 99.36 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

• 溶解度: DMSO
• 外观: White Solid
• 熔点: >300°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C987717

Useful for diagnostic determination of Melamine and related compounds in kidney tissue.

参考文献

• Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1983)
• Yokley, R., et al.: J. Agric. Food Chem., 48, 3352 (1983)
• Ehling, S., et al.: Food Addit. Contam., 24, 1319 (1983)
• Vail, T., et al.: J. Anal. Toxicol., 31, 304 (1983)