(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase编号: 111726
• 分子式: C15H11I4NO4
• 平均质量: 776.87002
• 单一同位素质量: 776.68669984
• SMILES: N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
• InChI: InChI=1S/C15H11I4NO4/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)/t12-/m1/s1
• InChIKey: XUIIKFGFIJCVMT-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC传统名: D-thyroxine; dextrothyroxine
• 别名: 3,3′,5,5′-四碘代-D-甲状腺原氨酸; 3-[4-(4-羟基-3,5-二碘苯氧基)-3,5-二碘苯基]-D-丙氨酸; D-甲状腺素; D-THYROXINE; 3,3′,5,5′-Tetraiodo-D-thyronine; 3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-D-alanine; D-Thyroxine; O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine; 3,3',5,5'-Tetraiodo-D-thyronine; Dextrothyroxine

登记号

• CAS号: 51-49-0
• MDL号: MFCD00063056
• Beilstein号: 2954910
• PubChem SID: 162098118
• PubChem CID: 8730

理论计算性质

• Acid pKa: 0.27336746
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.722463
• LogD (pH = 7.4): 3.4409168
• Log P: 3.727307
• 摩尔折射率: 126.788 cm^3
• 极化性: 50.46104 Å^3
• 极化表面积: 92.78 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: Methanol
• 外观: Tan Solid
• 熔点: ~235 °C (dec.); >210°C (dec.)

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C15H11I4NO4

详细说明

MP Biomedicals - 05220578

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - T425605

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)