1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

• ChemBase编号: 174343
• 分子式: C2H4N4S
• 平均质量: 116.14496
• 单一同位素质量: 116.01566715
• SMILES: n1c(=S)n([nH]n1)C
• Canonical SMILES: Cn1[nH]nnc1=S
• InChI: InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
• InChIKey: XOHZHMUQBFJTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
• IUPAC传统名: 1-methyl-2H-1,2,3,4-tetrazole-5-thione
• 别名: 1,2-Dihydro-1-methyl-5H-tetrazole-5-thione; 1-Methyl-1,2,3,4-tetrazole-5-thiol; 1-Methyl-5-mercapto-1,2,3,4-tetrazole; 1-Methyl-5-tetrazolethione; 5-Mercapto-1-methyl-1,2,3,4-tetrazole; NSC 520787; T 1982F; N-Methyl-5-tetrazolethiol; 1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

登记号

• CAS号: 13183-79-4
• MDL号: MFCD00037317
• PubChem SID: 164230253
• PubChem CID: 2723772

理论计算性质

• Acid pKa: 1.3787587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2692974
• LogD (pH = 7.4): 1.2693245
• Log P: 0.47236726
• 摩尔折射率: 42.2593 cm^3
• 极化性: 11.423506 Å^3
• 极化表面积: 39.99 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: Chloroform; Water
• 外观: White Solid
• 熔点: 120-123°C; 125 - 128°C
• 疏水性(logP): 0.168

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - M330260

An impurity of Cefoperazone.

参考文献

• Elenbaas, R., et al.: Clin. Pharmacol. Ther., 32, 347 (1978)
• Kitson, T., et al.: Biochem. J., 175, 83 (1978)