5-iodo-1H-pyrazolo[3,4-b]pyridine

• ChemBase编号: 65544
• 分子式: C6H4IN3
• 平均质量: 245.02053
• 单一同位素质量: 244.94499514
• SMILES: c1(cnc2c(c1)cn[nH]2)I
• Canonical SMILES: Ic1cnc2c(c1)cn[nH]2
• InChI: InChI=1S/C6H4IN3/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,(H,8,9,10)
• InChIKey: NUGYPSIUBDHUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-iodo-1H-pyrazolo[3,4-b]pyridine
• IUPAC传统名: 5-iodo-1H-pyrazolo[3,4-b]pyridine
• 别名: 5-Iodo-1H-pyrazolo[3,4-b]pyridine; 5-Iodo-1H-pyrazolo[3,4-b]pyridine

登记号

• MDL号: MFCD20487027
• PubChem SID: 162031283
• PubChem CID: 71299068

理论计算性质

• Acid pKa: 10.697318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.375016
• LogD (pH = 7.4): 1.3748279
• Log P: 1.3750418
• 摩尔折射率: 47.2313 cm^3
• 极化性: 18.30976 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 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): C6H4IN3

详细说明

Sigma Aldrich - ADE000069

Other Notes
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