2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-5-yl}ethan-1-one

• ChemBase编号: 61085
• 分子式: C11H10ClN3O
• 平均质量: 235.6696
• 单一同位素质量: 235.05123964
• SMILES: c12N(C(=O)CCl)CCn1c1c(n2)cccc1
• Canonical SMILES: ClCC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C11H10ClN3O/c12-7-10(16)15-6-5-14-9-4-2-1-3-8(9)13-11(14)15/h1-4H,5-7H2
• InChIKey: LTYJTSKIHJVIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-5-yl}ethan-1-one; 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraen-5-yl}ethanone; 2-chloro-1-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraen-5-yl}ethanone
• 别名: 1-(Chloroacetyl)-2,3-dihydro-1H-imidazo-[1,2-a]benzimidazole; 2-chloro-1-(2,3-dihydro-1H-benzo[d]imidazo[1,2-a]imidazol-1-yl)ethanone

登记号

• MDL号: MFCD11982937
• PubChem SID: 162026826
• PubChem CID: 29021657

理论计算性质

• Acid pKa: 16.44507
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6347988
• LogD (pH = 7.4): 1.6350225
• Log P: 1.6350254
• 摩尔折射率: 60.1016 cm^3
• 极化性: 24.305553 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false