4-(pyridin-2-yl)benzoyl chloride

• ChemBase编号: 177175
• 分子式: C12H8ClNO
• 平均质量: 217.65102
• 单一同位素质量: 217.02944156
• SMILES: c1cccnc1c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H8ClNO/c13-12(15)10-6-4-9(5-7-10)11-3-1-2-8-14-11/h1-8H
• InChIKey: DNKRHWDRVGJFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)benzoyl chloride
• IUPAC传统名: 4-(pyridin-2-yl)benzoyl chloride
• 别名: 4-(Pyridin-2-yl)benzoyl Chloride; 4-(2-Pyridinyl)benzoyl Chloride

登记号

• CAS号: 190850-37-4
• PubChem SID: 164233085
• PubChem CID: 12017052

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9563813
• LogD (pH = 7.4): 2.9792614
• Log P: 2.9795616
• 摩尔折射率: 59.78 cm^3
• 极化性: 24.126936 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P992150

An intermediate in the preparation of α7 nicotinic acetylcholine receptor agonist as well as glycine transporter inhibitors.

参考文献

• Haydar, S.N. et al.: Bioorg. Med. Chem., 17, 5247 (2009)
• Blunt, R. et al.: Bioorg. Med. Chem., 21, 6176 (2009)