(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

• ChemBase编号: 143002
• 分子式: C15H13I2NO4
• 平均质量: 525.07696
• 单一同位素质量: 524.8934039
• SMILES: c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc1ccc(c(c1)I)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)N
• InChI: InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
• InChIKey: CPCJBZABTUOGNM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
• IUPAC传统名: 3,3'-diiodo-L-thyronine
• 别名: 3,3′-二碘-L-甲腺原氨酸 (T2); 3,3'-T2; O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosine; 3-[4-(4-Hydroxy-3-iodophenoxy)-3-iodophenyl]-L-alanine; 3,3'-Diiodo-L-thyronine; T2; 3,3′-Diiodo-L-thyronine (T2)

登记号

• CAS号: 4604-41-5
• MDL号: MFCD01863378
• PubChem SID: 162237228
• PubChem CID: 107564

理论计算性质

• Acid pKa: 0.7537065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.869225
• LogD (pH = 7.4): 1.8369132
• Log P: 1.8695016
• 摩尔折射率: 100.063 cm^3
• 极化性: 39.400303 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: DMF; DMSO; Sodium Hydroxide
• 外观: Off-White Powder
• 熔点: 178-180°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: -20°C

产品相关信息

• 纯度: 95+%; 98% (CP)
• Empirical Formula (Hill Notation): C15H13I2NO4

详细说明

Sigma Aldrich - 719536

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.

Toronto Research Chemicals - D455150

Of interest for the early detection and treatment of congenital or drug-induced hypothyroidism in the developing human fetus.

参考文献

• Block, P.: J. Med. Chem., 19(8)
• 1067-1069 (1976)