ethyl 10-(2-iodophenyl)undecanoate

• ChemBase编号: 1058
• 分子式: C19H29IO2
• 平均质量: 416.33683
• 单一同位素质量: 416.12122817
• SMILES: Ic1c(C(CCCCCCCCC(=O)OCC)C)cccc1
• Canonical SMILES: CCOC(=O)CCCCCCCCC(c1ccccc1I)C
• InChI: InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3
• InChIKey: IWRUDYQZPTVTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 10-(2-iodophenyl)undecanoate
• IUPAC传统名: myodil
• 商标名: Pantopaque
• 别名: Iophendylate

登记号

• CAS号: 99-79-6
• PubChem SID: 160964521; 46508391
• PubChem CID: 3037234

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.886209
• LogD (pH = 7.4): 6.886209
• Log P: 6.886209
• 摩尔折射率: 101.6024 cm^3
• 极化性: 39.936523 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.79
• LOG S: -7.22
• 溶解度: 2.52e-05 g/l

分子性质

理化性质

• 疏水性(logP): 7.7

详细说明

DrugBank - DB01187

• Drug Groups: approved
• Description: Iophendylate is a mixture of isomers used as contrast medium, mainly for brain and spinal cord visualization. Iophendylate is a myelographic oil-ester (U.S. Patent 2,348,231). Iophendylate, which was never shown to be safe, was initially introduced for use in small amounts (1-2cc) for locating spinal tumors. It next appeared on the world scene for high volume (12-15cc), routine use, in diagnosing disc herniations. A number of clinicians have published on the dangers of oil myelography. In 1942 Van Wagenen (a neurosurgical colleague of Warrens, at the University of Rochester) identified Iophendylate as causing chemical meningitis in 30 patients where "space-displacing masses within the spinal canal were suspected".
• Indication: Iophendylate is used as a contrast agent to locate spinal tumors.
• Pharmacology: Iophendylate is a myelographic oil-ester initially introduced for use in small amounts (1-2cc) for locating spinal tumors. Later, it was found to cause adhesive arachnoiditis. Because these substances are hyperbaric once they were placed in the subarachnoid space they would migrate to the distal portion, where they remained, producing progressive scarring.
• Affected Organisms: Humans and other mammals