7-(phenylcarbamoyl)heptanoic acid

• ChemBase编号: 177895
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: c1cccc(c1)NC(=O)CCCCCCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCCCCCC(=O)O
• InChI: InChI=1S/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)
• InChIKey: PAXDAFSGJPGLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(phenylcarbamoyl)heptanoic acid
• IUPAC传统名: 7-(phenylcarbamoyl)heptanoic acid
• 别名: 8-Oxo-8-(phenylamino)octanoic Acid; Suberanilic Acid

登记号

• CAS号: 149648-52-2
• PubChem SID: 164233805
• PubChem CID: 9543537

理论计算性质

• Acid pKa: 4.4555626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7335396
• LogD (pH = 7.4): -0.03046751
• Log P: 2.8140936
• 摩尔折射率: 70.2183 cm^3
• 极化性: 26.773443 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 114-117°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S688650

An intermediate in the production of Suberoylanilide Hydroxamic Acid and other histone deacetylase inhibitors

参考文献

• Dehmel, F., et al.: Bioorg. Med. Chem. Lett., 17, 4746 (2007)
• Herman, D., et al.: Nat. Chem. Biol., 3, 432 (2007)