5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraen-11-amine

• ChemBase编号: 272726
• 分子式: C8H4F2N2O2S
• 平均质量: 230.1913664
• 单一同位素质量: 229.99615482
• SMILES: C1(Oc2c(O1)cc1sc(nc1c2)N)(F)F
• Canonical SMILES: Nc1sc2c(n1)cc1c(c2)OC(O1)(F)F
• InChI: InChI=1S/C8H4F2N2O2S/c9-8(10)13-4-1-3-6(2-5(4)14-8)15-7(11)12-3/h1-2H,(H2,11,12)
• InChIKey: HJFWUSQQWRARDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• IUPAC传统名: 5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• 别名: 5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-amine

登记号

• MDL号: MFCD11189727
• PubChem SID: 164328636
• PubChem CID: 28941924

理论计算性质

• Acid pKa: 16.534718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.907743
• LogD (pH = 7.4): 2.983706
• Log P: 2.9847736
• 摩尔折射率: 45.1392 cm^3
• 极化性: 18.877417 Å^3
• 极化表面积: 57.37 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

• 熔点: 191 - 193°C
• 疏水性(logP): 3.938

产品相关信息

• 纯度: 95%