(2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)phenoxy]-3,5-diiodo(1,2,3,4,5,6-13C6)phenyl}propanoic acid

• ChemBase编号: 136338
• 分子式: C15H11I4NO4
• 平均质量: 788.78187806
• 单一同位素质量: 788.72695789
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1I)O[13c]1[13cH][13c]([13c]([13c]([13cH]1)I)O)I)I)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](C[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)I)O[13c]1[13cH][13c](I)[13c]([13c]([13cH]1)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-/m0/s1/i1+1,2+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,13+1,14+1
• InChIKey: XUIIKFGFIJCVMT-HTYRUWRGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenyl}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{4-[4-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenoxy]-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)phenyl}propanoic acid
• 别名: 3,3′,5,5′′-Tetraiodo-L-thyronine-13C12; 3-[4-(4-Hydroxy-3,5-diiodophenoxy-13C6)-3,5-diiodophenyl-13C6]-L-alanine; T4-(ring-13C12); L-Thyroxine-(ring-13C12)

登记号

• MDL号: MFCD18427906
• PubChem SID: 162230608
• PubChem CID: 71309743

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

• 熔点: 223 °C ((dec.))(lit.)
• 质量偏移: M+12

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 788.66 by atom % calculation
• 线性分子式: HO13C6H2(I)2O13C6H2(I)2CH2CH(NH2)CO2H

详细说明

Sigma Aldrich - 699594

Other Notes
Bulk stock may be available for this product. Please contact the Stable Isotope Customer Service Group for pricing, availability and packaging at 937-859-1808 (1-800-448-9760 for US & Canada) or email us at isosales@sial.com
包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.