2-(3,3,3-trifluoropropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride

• ChemBase编号: 178419
• 分子式: C12H11ClF3NO3S
• 平均质量: 341.7338496
• 单一同位素质量: 341.01002656
• SMILES: c1c(cc2c(c1)CCN(C2)C(=O)CC(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Cl)CC(F)(F)F
• InChI: InChI=1S/C12H11ClF3NO3S/c13-21(19,20)10-2-1-8-3-4-17(7-9(8)5-10)11(18)6-12(14,15)16/h1-2,5H,3-4,6-7H2
• InChIKey: MBZSKUIXISQENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3,3-trifluoropropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl chloride
• IUPAC传统名: 2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
• 别名: 1,2,3,4-Tetrahydro-2-(2,2,2-trifluoroacetyl)-7-isoquinolinesulfonyl Chloride; 2-(2,2,2-Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl Chloride; 2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonyl Chloride; 1,2,3,4-Tetrahydro-2-(trifluoroacetyl)isoquinoline-7-sulfonyl Chloride

登记号

• CAS号: 74291-57-9
• PubChem SID: 164234329
• PubChem CID: 71752474

理论计算性质

• Acid pKa: 10.842918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1926894
• LogD (pH = 7.4): 2.192535
• Log P: 2.1926913
• 摩尔折射率: 71.9351 cm^3
• 极化性: 27.48387 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T295790

An intermediate for the preparation of 5-heteroaryl thiazoles and their use as phosphoinositide 3-kinase (PI3K) inhibitors.

参考文献

• Lowe, S., et al.: Carcinogenesis, 21, 485 (2000)
• Kitada, S., et al.: J. Med. Chem., 46, 4259 (2000)
• Day, C., et al.: J. Biol. Chem., 280, 4738 (2000)