N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide; methane

• ChemBase编号: 160082
• 分子式: C12H16ClN3O2S
• 平均质量: 301.79234
• 单一同位素质量: 301.06517545
• SMILES: c1cc(c2c(c1Cl)ccnc2)S(=O)(=O)NCCN.C
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl.C
• InChI: InChI=1S/C11H12ClN3O2S.CH4/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10;/h1-3,5,7,15H,4,6,13H2;1H4
• InChIKey: UZGLQWLGSXOVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide; methane
• IUPAC传统名: C11H12ClN3O2S; methane
• 别名: CKI-7 Dihydrochloride; N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide Dihydrochloride

登记号

• CAS号: 1177141-67-1
• PubChem SID: 162254217
• PubChem CID: 71313219

理论计算性质

• Acid pKa: 9.557322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5472498
• LogD (pH = 7.4): -1.3107704
• Log P: -0.10191992
• 摩尔折射率: 70.1605 cm^3
• 极化性: 29.312641 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Metanol; Water
• 外观: White to Off-White Solid
• 熔点: 187-189°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A608851

Found to have a potent inhibitory action against casein kinase 1 completely with respect to ATP and a much weaker effect on casein kinase 2 and other protein kinases.

参考文献

• Hidaka, H., et al.: J. of Biol. Chem., 264, 9, 4924 (1989)