1-(benzenesulfonyl)-5-bromo-2-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase编号: 54506
• 分子式: C16H15BrN2O4S
• 平均质量: 411.2703
• 单一同位素质量: 409.99358997
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C(OC)OC)Br
• Canonical SMILES: COC(c1cc2c(n1S(=O)(=O)c1ccccc1)ncc(c2)Br)OC
• InChI: InChI=1S/C16H15BrN2O4S/c1-22-16(23-2)14-9-11-8-12(17)10-18-15(11)19(14)24(20,21)13-6-4-3-5-7-13/h3-10,16H,1-2H3
• InChIKey: PBHHJQYSEQTYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-5-bromo-2-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 1-(benzenesulfonyl)-5-bromo-2-(dimethoxymethyl)pyrrolo[2,3-b]pyridine
• 别名: 5-Bromo-2-(dimethoxymethyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-2-(dimethoxymethyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

登记号

• MDL号: MFCD18374135
• PubChem SID: 162059269
• PubChem CID: 50989172

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9946043
• LogD (pH = 7.4): 2.9946046
• Log P: 2.9946046
• 摩尔折射率: 92.809 cm^3
• 极化性: 37.436794 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 4
• 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

产品相关信息

• Empirical Formula (Hill Notation): C16H15BrN2O4S

详细说明

Sigma Aldrich - ADE001100

Other Notes
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