4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase编号: 23834
• 分子式: C7H4ClIN2
• 平均质量: 278.47753
• 单一同位素质量: 277.91077382
• SMILES: c1cnc2c(c1Cl)c(c[nH]2)I
• Canonical SMILES: Clc1ccnc2c1c(I)c[nH]2
• InChI: InChI=1S/C7H4ClIN2/c8-4-1-2-10-7-6(4)5(9)3-11-7/h1-3H,(H,10,11)
• InChIKey: IDEYYMSXMIFGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 4-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
• 别名: 4-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-3-iodo-7-azaindole; 4-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine

登记号

• CAS号: 869335-73-9
• MDL号: MFCD09266226
• PubChem SID: 160987141
• PubChem CID: 11550874

理论计算性质

• Acid pKa: 13.221315
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7543473
• LogD (pH = 7.4): 2.7547805
• Log P: 2.7547865
• 摩尔折射率: 53.1075 cm^3
• 极化性: 21.103992 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 202 - 204 (dec) °C; 202-204°C

安全信息

• 保存注意事项: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%
• Empirical Formula (Hill Notation): C7H4ClIN2

详细说明

Sigma Aldrich - ADE000946

Other Notes
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