11-hydrazinyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraene

• ChemBase编号: 113792
• 分子式: C8H7N3O2S
• 平均质量: 209.22508
• 单一同位素质量: 209.02589748
• SMILES: n1c(sc2c1cc1c(c2)OCO1)NN
• Canonical SMILES: NNc1sc2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C8H7N3O2S/c9-11-8-10-4-1-5-6(13-3-12-5)2-7(4)14-8/h1-2H,3,9H2,(H,10,11)
• InChIKey: ZSONHIXYJXUJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-hydrazinyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraene
• IUPAC传统名: 11-hydrazinyl-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraene
• 别名: 6-Hydrazino[1,3]dioxolo[4,5-f][1,3]benzothiazole

登记号

• MDL号: MFCD04448817
• PubChem SID: 162098922
• PubChem CID: 2049859

理论计算性质

• Acid pKa: 15.661544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4728289
• LogD (pH = 7.4): 1.5092821
• Log P: 1.8125979
• 摩尔折射率: 52.0756 cm^3
• 极化性: 20.661018 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.83

产品相关信息

• 纯度: 95+%