4-chloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase编号: 53722
• 分子式: C13H10ClN3O2S
• 平均质量: 307.7554
• 单一同位素质量: 307.01822526
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c2c(cc1)c(ncn2)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1ncnc2Cl
• InChI: InChI=1S/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
• InChIKey: BTOJSYRZQZOMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC传统名: 4-chloro-7-(4-methylbenzenesulfonyl)pyrrolo[2,3-d]pyrimidine
• 别名: 4-Chloro-7-[(4-methylbenzene)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

登记号

• CAS号: 479633-63-1
• MDL号: MFCD09907939
• PubChem SID: 162058485
• PubChem CID: 44228967

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7764335
• LogD (pH = 7.4): 2.7828937
• Log P: 2.7829769
• 摩尔折射率: 77.689 cm^3
• 极化性: 30.545967 Å^3
• 极化表面积: 64.85 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: 145 - 147 °C; 145-147°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%
• Empirical Formula (Hill Notation): C13H10ClN3O2S

详细说明

Sigma Aldrich - ADE000077

Other Notes
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