3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 265882
• 分子式: C13H13ClN2S
• 平均质量: 264.77372
• 单一同位素质量: 264.04879711
• SMILES: c12c(c(nc(n1)C1CC1)Cl)c1c(s2)CCCC1
• Canonical SMILES: Clc1nc(nc2c1c1CCCCc1s2)C1CC1
• InChI: InChI=1S/C13H13ClN2S/c14-11-10-8-3-1-2-4-9(8)17-13(10)16-12(15-11)7-5-6-7/h7H,1-6H2
• InChIKey: IQOOKMNKIJCWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene

登记号

• MDL号: MFCD03124472
• PubChem SID: 164321792
• PubChem CID: 858999

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8839593
• LogD (pH = 7.4): 4.883963
• Log P: 4.8839636
• 摩尔折射率: 71.325 cm^3
• 极化性: 27.202606 Å^3
• 极化表面积: 25.78 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

• 熔点: 112 - 114°C
• 疏水性(logP): 4.132

产品相关信息

• 纯度: 95%