sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate

• ChemBase编号: 178607
• 分子式: C15H10I4NNaO4
• 平均质量: 798.85185
• 单一同位素质量: 798.66864409
• SMILES: c1(c(cc(cc1I)Oc1c(cc(cc1I)C[C@H](N)C(=O)[O-])I)I)O.[Na+]
• Canonical SMILES: [O-]C(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N.[Na+]
• InChI: InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1
• InChIKey: YDTFRJLNMPSCFM-YDALLXLXSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
• IUPAC传统名: sodium levothyroxine(1-)
• 别名: O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine Sodium; (-)-Thyroxine Sodium; 3,3',5,5'-Tetraiodo-L-thyronine Sodium; Henning Sodium; L-T4 Sodium; L-Thyroxin Sodium; Levothyroxine Sodium; NSC 36397-Sodium; T4 Sodium; Thyrax Sodium; Thyreoideum Sodium; Thyroxin Sodium; Thyroxinal Sodium; Thyroxine Sodium Salt

登记号

• CAS号: 55-03-8
• PubChem SID: 164234517
• PubChem CID: 23666112

理论计算性质

• Acid pKa: 0.27336746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.722463
• LogD (pH = 7.4): 3.4409168
• Log P: 3.727307
• 摩尔折射率: 137.6251 cm^3
• 极化性: 50.34098 Å^3
• 极化表面积: 95.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 215-218°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T425601

One of the thyroid hormones involved in the maintenance of metabolic homeostasis. Synthesized and stored as amino acid residues of thyroglobulin, the major protein component of the thyroid follicular colloid. Synthesis and secretion are regulated by the p

参考文献

• Post, A., et al.: Anal. Profiles Drug Subs., 5, 225 (1976)
• Nelson, J.C., et al.: Clin. Chem., 34, 1737 (1976)
• Fischer, D.A., et al.: Clin. Chem., 42, 135 (1976)
• Cavalieri, R.R., et al.: Thyroid, 7, 177 (1976)