2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid

• ChemBase编号: 1525
• 分子式: C14H8I4O4
• 平均质量: 747.8288
• 单一同位素质量: 747.66015074
• SMILES: OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
• Canonical SMILES: OC(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
• InChIKey: PPJYSSNKSXAVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
• IUPAC传统名: tetraiodothyroacetic acid
• 别名: [4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic Acid; 3,3',5,5'-Tetraiodothyroacetic Acid; 3,5,3',5'-Tetraiodothyroacetic Acid; 3,5,3',5'-Tetraiodo Thyroacetic Acid; 3,3',5,5'-Tetraiodothyroacetic Acid; 4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzeneacetic acid; Tetrac; 3,3′,5,5′-Tetraiodothyroacetic acid

登记号

• CAS号: 67-30-1
• EC号: 200-649-1
• MDL号: MFCD00055932
• PubChem SID: 46508408; 24900169; 160964982
• PubChem CID: 65552

理论计算性质

JChem

• Acid pKa: 2.2464957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4493353
• LogD (pH = 7.4): 2.7214313
• Log P: 6.523494
• 摩尔折射率: 119.0373 cm^3
• 极化性: 47.198997 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.99
• LOG S: -5.18
• 溶解度: 4.89e-03 g/l

分子性质

安全信息

• RTECS编号: CY1585800
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 28
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: -20°C

产品相关信息

• 线性分子式: C14H8O4I4

详细说明

DrugBank - DB01751

Drug information: experimental

Sigma Aldrich - T3787

Linkage
Thyroid hormone analog

Toronto Research Chemicals - T296125

Thyroid hormone analogue. A potent Thyroxine impurity.

参考文献

• Horst, C., et al.: Biochem. J., 261, 945 (1989)
• Kvetny, J., et al.: Horm. Metab. Res., 24, 322 (1989)
• Yamauchi, K., et al.: J. Biol. Chem., 274, 8460 (1989)
• Davis, P., et al.: J. Endocrinol. Invest., 25, 377 (1989)