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

• ChemBase编号: 54528
• 分子式: C15H13N3O4S
• 平均质量: 331.34642
• 单一同位素质量: 331.06267691
• SMILES: n1cnc2c(c1C(=O)OC)ccn2S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)c1ncnc2c1ccn2S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H13N3O4S/c1-10-3-5-11(6-4-10)23(20,21)18-8-7-12-13(15(19)22-2)16-9-17-14(12)18/h3-9H,1-2H3
• InChIKey: NENJLLIGIYJWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 7-(4-methylbenzenesulfonyl)pyrrolo[2,3-d]pyrimidine-4-carboxylate
• 别名: Methyl 7-tosyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate; Methyl 7-tosyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

登记号

• CAS号: 1261365-63-2
• MDL号: MFCD18374093
• PubChem SID: 162059291
• PubChem CID: 50989110

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0938063
• LogD (pH = 7.4): 2.147354
• Log P: 2.1480823
• 摩尔折射率: 83.4762 cm^3
• 极化性: 33.0527 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 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): C15H13N3O4S

详细说明

Sigma Aldrich - ADE000078

Other Notes
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