4-iodopyridine-2-carbonitrile

• ChemBase编号: 87810
• 分子式: C6H3IN2
• 平均质量: 230.00589
• 单一同位素质量: 229.93409611
• SMILES: n1c(cc(cc1)I)C#N
• Canonical SMILES: Ic1cc(ncc1)C#N
• InChI: InChI=1S/C6H3IN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
• InChIKey: BGDBXTAJJAFSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodopyridine-2-carbonitrile
• IUPAC传统名: 4-iodopyridine-2-carbonitrile
• 别名: 2-Cyano-4-iodopyridine; 4-Iodopicolinonitrile; 4-Iodopyridine-2-carbonitrile 95%; 4-Iodopyridine-2-carbonitrile; 4-Iodo-2-pyridinecarbonitrile

登记号

• CAS号: 913836-19-8
• MDL号: MFCD08689497
• PubChem SID: 162074850
• PubChem CID: 23436846

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9264632
• LogD (pH = 7.4): 1.9264643
• Log P: 1.9264644
• 摩尔折射率: 42.6132 cm^3
• 极化性: 16.533167 Å^3
• 极化表面积: 36.68 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: 67-69°C

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

详细说明

Toronto Research Chemicals - I719485

Used for the preparation of fused heterocyclic derivatives as Smoc inhibitors for treating cancer.

参考文献

• Tempest, P., et al.: Tetrahedron Lett., 42, 4963 (2001)