5-formylthiophene-2-carboxylic acid

• ChemBase编号: 91409
• 分子式: C6H4O3S
• 平均质量: 156.15916
• 单一同位素质量: 155.98811499
• SMILES: s1c(ccc1C=O)C(=O)O
• Canonical SMILES: O=Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C6H4O3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
• InChIKey: VFEAMMGYJFFXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-formylthiophene-2-carboxylic acid
• IUPAC传统名: 5-formylthiophene-2-carboxylic acid
• 别名: 5-Carboxythiophene-2-carboxaldehyde; 2-Carboxy-5-formylthiophene; 5-Formyl-2-thenoic acid; 5-Formylthiophene-2-carboxylic acid; 5-Formyl-2-thiophenecarboxylic Acid; 5-Formylthiophene-2-carboxylic Acid; 5-Formylthenoic Acid; 5-Formyl-2-thiophenecarboxylic acid

登记号

• CAS号: 4565-31-5
• MDL号: MFCD00191437
• PubChem SID: 162078108
• PubChem CID: 818882

理论计算性质

• Acid pKa: 3.3031156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79124606
• LogD (pH = 7.4): -2.0367873
• Log P: 1.3886518
• 摩尔折射率: 36.5722 cm^3
• 极化性: 13.397134 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169(dec.)°C

安全信息

• 保存注意事项: Irritant/Keep Cold

详细说明

Toronto Research Chemicals - F701050

A thiophene derivative as immunomodulating agents useful in the treatment of autoimmune diseases.

参考文献

• Branford, S., et al.: Blood, 99, 3472 (2002)
• Remiszewski, S., et al.: J. Med. Chem., 46, 4609 (2002)
• Sasakawa, Y., et al.: Biochem. Pharmacol., 69, 603 (2002)