4-(pyridine-4-carbonyl)pyridine

• ChemBase编号: 143723
• 分子式: C11H8N2O
• 平均质量: 184.19402
• 单一同位素质量: 184.06366289
• SMILES: c1cnccc1C(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)c1ccncc1
• InChI: InChI=1S/C11H8N2O/c14-11(9-1-5-12-6-2-9)10-3-7-13-8-4-10/h1-8H
• InChIKey: CLAOXGJAXHTMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridine-4-carbonyl)pyridine
• IUPAC传统名: 4-(pyridine-4-carbonyl)pyridine
• 别名: dipyridin-4-ylmethanone; Dipyridin-4-ylmethanone

登记号

• CAS号: 6918-15-6
• MDL号: MFCD00832238
• PubChem SID: 162237940
• PubChem CID: 12288815

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9937022
• LogD (pH = 7.4): 0.9972092
• Log P: 0.997254
• 摩尔折射率: 52.3197 cm^3
• 极化性: 20.180912 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H8N2O

详细说明

Sigma Aldrich - CBR00084

Other Notes
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