2-isocyanatopyridine

• ChemBase编号: 171781
• 分子式: C6H4N2O
• 平均质量: 120.10876
• 单一同位素质量: 120.03236276
• SMILES: c1cnc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccccn1
• InChI: InChI=1S/C6H4N2O/c9-5-8-6-3-1-2-4-7-6/h1-4H
• InChIKey: CUIGSPBMMQWNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-isocyanatopyridine
• IUPAC传统名: 2-isocyanatopyridine
• 别名: Isocyanic Acid 2-Pyridyl Ester; 2-Pyridyl Isocyanate; Picolinic Isocyanate; Pyridin-2-yl Isocyanate; 2-Isocyanatopyridine

登记号

• CAS号: 4737-19-3
• PubChem SID: 164227691
• PubChem CID: 577567

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2595856
• LogD (pH = 7.4): 1.2595866
• Log P: 1.2595866
• 摩尔折射率: 33.2866 cm^3
• 极化性: 11.763483 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I806800

2-Isocyanatopyridine is used in the preparation of ergolines as antagonists of chemokine receptor CXCR3 as well as in the synthesis of other biologically active compounds.

参考文献

• Thoma, G. et al.: Bioorg. Med. Chem. Lett., 19, 6185 (2009)