基本情報
- CAS
37441-29-5- 標準SMILES
Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I- InChIKey
FBJVWRITWDYUAC-UHFFFAOYSA-N- 分子式
- C8H2Cl2I3NO2
- 平均分子量
- 595.72 g/mol
- 単同位体質量
- 594.65967766
名称と識別子
- 優先名称
- 5-Amino-2,4,6-triiodoisophthaloyl dichloride
- IUPAC
- 5-amino-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
- 現地名
- 二塩化5アミノ2,4,6トリヨ-ドイソフタロイル
- 英語名
- 5-Amino-2,4,6-triiodoisophthaloyl dichloride
- 分子式
- C8H2Cl2I3NO2
- 分子量
- 595.73
名称と別名
名称をさらに表示
データベース識別子
- CAS
37441-29-5- PubChem CID
- 9894858
- DTXSID
DTXSID20190891- UNII
- 9OP12587AJ
- EC Number
- 417-220-1、609-431-4
- Nikkaji
- J1.637.262E
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 60.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 290
物理化学的性質
- 融点
- 231 °C · 231°C(lit.)
- 沸点
- 566.9 · 566.9±50.0 °C(Predicted)
- 比重(密度)
- 2.826 · 2.826±0.06 g/cm3(Predicted)
- 蒸気圧
- 0.018 Pa · 0.018Pa at 20℃
- 貯蔵温度
- Refrigerator, under inert atmosphere
- 溶解性
- アセトン(微量)、メタノール(微量)
- 酸解離定数(Pka)
- -3.45 · -3.45±0.10(Predicted)
- 外見
- 個体
- 色
- イエロー~ダークブラウン
- InChI
- InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2
- InChIKey
- FBJVWRITWDYUAC-UHFFFAOYSA-N
- SMILES
- C1(C(Cl)=O)=C(I)C(N)=C(I)C(C(Cl)=O)=C1I
- LogP
- 3.7 at · 3.7 at 20℃
- CAS データベース
- 37441 · 37441-29-5(CAS DataBase Reference)
化学的性質
化学的特性Yellow Solid
安全と法規制
GHS分類
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
危険有害性情報
Hazard Classes and Categories
Skin Sens. 1 (100%)
Skin sensitisation - category 1
Skin Sens. 1
安全データ
- ridadr
- 3077
- hs_code
- 2922.49.3700
- risk_code
- 43-51/53
- 安衛法
- 変異原性物質
- hazard_code
- Xi,N
- safety_code
- 22-36/37-61
- hazard_class
- 9
- packing_group
- III
化学と産業
応用分野
説明5-Amino-2,4,6-triiodoisophthaloyl dichloride is a triiodinated compound that has been shown to bind to the receptor for asialoglycoprotein. It is used in the diagnosis of liver and kidney diseases. 5-Amino-2,4,6-triiodisophthaloyl acid dichloride is taken up by tissues and organs and causes damage to these tissues. The chloride ion binds to the molecule, making it more water soluble. The lactobionic acid residue is then cleaved off by an enzyme in the cell called beta-galactosidase. This leaves a molecule containing iodine which can be detected with a diagnostic technique such as X-ray crystallography or nuclear magnetic resonance spectroscopy.
使用5-Amino-2,4,6- triiodisophthaloyl acid dichloride is used in the preparation of trimeric X-ray contrast agents.
調製方法
製造方法5-Amino-2,4,6-triiodo-isophtalic acid (30 g, 0.054 mol), thionyl chloride (8.2 ml, 0.113 mol) and pyridine (0.2 ml) in 1 ,2 dichloroethane (20 ml) were heated to 70 ℃. A portion of thionyl chloride (15.2 ml, 0.21 mol) was added dropwise during 2 h, and the mixture was heated to 85 ℃ for 6 h. After cooling the reaction mixture to room temperature, it was poured into 300 g of ice-water. The yellow precipitate was filtered off, sucked dry and then washed with water until pH=5. The filter cake was then dried in a vacuum oven for 3 hrs. A light yellow powder was obtained as 5-Amino-2,4,6-triiodisophthaloyl acid dichloride.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
関連反応
化合物ノート
読み込み中…