(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

• ChemBase编号: 3058
• 分子式: C9H9I2NO3
• 平均质量: 432.9816
• 单一同位素质量: 432.86718915
• SMILES: N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N
• InChI: InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
• InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
• IUPAC传统名: DL-3,5-diiodotyrosine; 3,5-diiodotyrosine
• 别名: 3,5-Diiodotyrosine; Diiodotyrosine; 3,5-Diiodo-L-tyrosine dihydrate; 3,5-Diiodo-4-Hydroxy-β-Phenylalanine; 3,5-DIIODO-L-TYROSINE; 3,5-Diiodo-4-Hydroxy-beta-Phenylalanine

登记号

• CAS号: 18835-59-1; 66-02-4; 300-39-0
• EC号: 206-092-0
• MDL号: MFCD00016542; MFCD00150275
• Beilstein号: 2218691
• PubChem SID: 24893289; 160966504; 46507686; 24863801
• PubChem CID: 9305; 6181
• Chemspider ID: 8946
• 医学主题词(MeSH): Diiodotyrosine
• 美国药典/FDA物质标识码: 6L57Q44ZWW
• 维基百科标题: Diiodotyrosine

理论计算性质

JChem

• Acid pKa: 0.48031414
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36174458
• LogD (pH = 7.4): -0.01126826
• Log P: 0.3690121
• 摩尔折射率: 73.8222 cm^3
• 极化性: 29.323618 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.7
• LOG S: -2.92
• 溶解度: 5.19e-01 g/l

分子性质

理化性质

• 外观: white crystalline
• 熔点: 199-201 °C (dec.); 200 °C (dec.)(lit.); 213°C
• 比旋光度: [α]/D +1.2±0.4°, c = 5% in 1 M HCl; [α]20/D +1.2±0.4°, c = 5% in 1 M HCl; [α]20/D +1.5°, c = 4 in 1 M HCl

安全信息

• 保存条件: 0°C
• 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: 26-37/39
• 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: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98.0% (NT); 95+%; 98%
• Empirical Formula (Hill Notation): C9H9I2NO3 · 2H2O
• 分类: Rare Genuine Natural Compounds

详细说明

MP Biomedicals - 05205032

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150914

White crystals

DrugBank - DB03374

• Drug Groups: experimental
• Description: A product from the iodination of MONOIODOTYROSINE. In the biosynthesis of thyroid hormones, diiodotyrosine residues are coupled with other monoiodotyrosine or diiodotyrosine residues to form T4 or T3 thyroid hormones (THYROXINE and TRIIODOTHYRONINE). [PubChem]

Sigma Aldrich - 51783

Application
Intermediate in the biosynthesis and alternative pathways of metabolism1 of thyroid hormones. Substrate for the assay of halogenated tyrosine and thyroid hormone aminotransferase2,3

Sigma Aldrich - D0754

Application
Substrate for the assay of halogenated tyrosine and thyroid hormone aminotransferase.1,2 Intermediate in the biosynthesis and alternative pathways of metabolism of thyroid hormones.3

Sigma Aldrich - 38130

Other Notes
Intermediate in the biosynthesis and alternative pathways of metabolism1 of thyroid hormones. Substrate for the assay of halogenated tyrosine and thyroid hormone aminotransferase2,3