4-methoxy-1H-pyrrolo[2,3-c]pyridine

• ChemBase编号: 44939
• 分子式: C8H8N2O
• 平均质量: 148.16192
• 单一同位素质量: 148.06366289
• SMILES: c1ncc2c(c1OC)cc[nH]2
• Canonical SMILES: COc1cncc2c1cc[nH]2
• InChI: InChI=1S/C8H8N2O/c1-11-8-5-9-4-7-6(8)2-3-10-7/h2-5,10H,1H3
• InChIKey: UPDSOLUKSUHRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1H-pyrrolo[2,3-c]pyridine
• IUPAC传统名: 4-methoxy-1H-pyrrolo[2,3-c]pyridine
• 别名: 4-Methoxy-1H-pyrrolo[2,3-c]pyridine; 4-Methoxy-1H-pyrrolo[2,3-c]pyridine

登记号

• CAS号: 357263-40-2
• MDL号: MFCD12922776
• PubChem SID: 162049702
• PubChem CID: 22476237

理论计算性质

• Acid pKa: 13.198526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5000235
• LogD (pH = 7.4): 0.69332665
• Log P: 0.6966641
• 摩尔折射率: 41.4508 cm^3
• 极化性: 17.183104 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 1
• 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): C8H8N2O

详细说明

Sigma Aldrich - ADE001011

Other Notes
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