2,6-dimethyl 4-[(carbamimidoylsulfanyl)methyl]pyridine-2,6-dicarboxylate hydrobromide

• ChemBase编号: 173854
• 分子式: C11H14BrN3O4S
• 平均质量: 364.21556
• 单一同位素质量: 362.98883894
• SMILES: c1c(nc(cc1CSC(=N)N)C(=O)OC)C(=O)OC.Br
• Canonical SMILES: COC(=O)c1cc(CSC(=N)N)cc(n1)C(=O)OC.Br
• InChI: InChI=1S/C11H13N3O4S.BrH/c1-17-9(15)7-3-6(5-19-11(12)13)4-8(14-7)10(16)18-2;/h3-4H,5H2,1-2H3,(H3,12,13);1H
• InChIKey: JBYUTMUPPZHIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl 4-[(carbamimidoylsulfanyl)methyl]pyridine-2,6-dicarboxylate hydrobromide
• IUPAC传统名: 2,6-dimethyl 4-[(carbamimidoylsulfanyl)methyl]pyridine-2,6-dicarboxylate hydrobromide
• 别名: 4-S-Methylisothiourea Dipicolinic Acid Dimethyl Ester Hydrobromide

登记号

• PubChem SID: 164229764
• PubChem CID: 71750403

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2192987
• LogD (pH = 7.4): -1.1450274
• Log P: 1.1951379
• 摩尔折射率: 80.7908 cm^3
• 极化性: 27.022171 Å^3
• 极化表面积: 115.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Yellow Solid