[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]methanimidamide hydrobromide

• ChemBase编号: 171990
• 分子式: C11H15BrN4O2S
• 平均质量: 347.2314
• 单一同位素质量: 346.00990874
• SMILES: n12c(=O)c(c(n1c(c(c2=O)C)CSC(=N)N)C)C.Br
• Canonical SMILES: Cc1c(CSC(=N)N)n2n(c1=O)c(=O)c(c2C)C.Br
• InChI: InChI=1S/C11H14N4O2S.BrH/c1-5-7(3)14-8(4-18-11(12)13)6(2)10(17)15(14)9(5)16;/h4H2,1-3H3,(H3,12,13);1H
• InChIKey: QOBGGUPFQSVYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]methanimidamide hydrobromide
• IUPAC传统名: ({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanylmethanimidamide hydrobromide
• 别名: Bimanylisothiouronium Bromide; (Isothiouronium)bimane Hydrobromide

登记号

• PubChem SID: 164227900
• PubChem CID: 71749642

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.173577
• LogD (pH = 7.4): -2.0975175
• Log P: 0.24081999
• 摩尔折射率: 82.6707 cm^3
• 极化性: 26.47064 Å^3
• 极化表面积: 90.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Yellow Solid

安全信息

• 保存注意事项: Light Sensitive

详细说明

Toronto Research Chemicals - I917500

A fluorescent reagent.