3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

• ChemBase编号: 59357
• 分子式: C15H12I2O4
• 平均质量: 510.06232
• 单一同位素质量: 509.88250486
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1I)CCC(=O)O)I)O
• Canonical SMILES: OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
• InChI: InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
• InChIKey: WONYMNWUJVKVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
• IUPAC传统名: 3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
• 别名: 3-[4-(4-Hydroxyphenoxy)-3,5-diiodophenyl]-propanoic acid; DITPA; 3,5-Diiodothyropropionic acid

登记号

• CAS号: 1158-10-7
• MDL号: MFCD00045945
• PubChem SID: 24893861; 162064120
• PubChem CID: 160565

理论计算性质

• Acid pKa: 2.5046637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2257419
• LogD (pH = 7.4): 1.5967054
• Log P: 5.1101737
• 摩尔折射率: 96.9133 cm^3
• 极化性: 37.88324 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H12I2O4

详细说明

Sigma Aldrich - D7032

Biochem/physiol Actions
DITPA, an analog of L-thyroxine, has inotropic but not chronotropic effects on heart muscle. It also stimulates myocardial angiogenesis after infarction by interaction with integrin αv?3 at the cell surface.1

Sigma Aldrich - D4317

Biochem/physiol Actions
DITPA, an analog of L-thyroxine, has inotropic but not chronotropic effects on heart muscle. It also stimulates myocardial angiogenesis after infarction by interaction with integrin αv?3 at the cell surface.1