6-cyanopyridine-3-sulfonyl chloride

• ChemBase编号: 165132
• 分子式: C6H3ClN2O2S
• 平均质量: 202.61822
• 单一同位素质量: 201.96037603
• SMILES: c1(ccc(nc1)C#N)S(=O)(=O)Cl
• Canonical SMILES: N#Cc1ccc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClN2O2S/c7-12(10,11)6-2-1-5(3-8)9-4-6/h1-2,4H
• InChIKey: PIOYFAYYJPORLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyanopyridine-3-sulfonyl chloride
• IUPAC传统名: 6-cyanopyridine-3-sulfonyl chloride
• 别名: 6-Cyano-3-pyridinesulfonyl Chloride; 2-Cyano-5-pyridinesulfonyl Chloride; 6-Cyanopyridine-3-sulfonyl Chloride

登记号

• CAS号: 928139-31-5
• MDL号: MFCD13188944
• PubChem SID: 162259265
• PubChem CID: 47003190

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9438229
• LogD (pH = 7.4): 0.9438229
• Log P: 0.9438229
• 摩尔折射率: 43.4449 cm^3
• 极化性: 17.450203 Å^3
• 极化表面积: 70.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 67 - 69°C
• 疏水性(logP): -1.499

产品相关信息

• 纯度: 95%; 98%

详细说明

Toronto Research Chemicals - C982155

An intermediate in the preparation of heterocyclic sulfonamide compounds as Edg-1 antagonists useful in the treatment of cancer.

参考文献

• Casini, A., et al.: Curr. Cancer Drug Targets, 2, 55 (2002)
• Lebegue, N., et al.: J. Med. Chem., 48, 7363 (2002)