基本情報
- 標準SMILES
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O- InChIKey
NEMNPWINWMHUMR-UHFFFAOYSA-N- 分子式
- C19H11Cl2I2NO3
- 平均分子量
- 626 g/mol
- 単同位体質量
- 624.82054457
概要
Rafoxanide is a salicylanilide resulting from the formal condensation of the carboxy group of 2-hydroxy-3,5-diiodobenzoic acid with the amino group of 3-chloro-4-(4-chlorophenoxy)aniline. It is a broad-spectrum anthelmintic used for the treatment of parasitic infections in cattle and sheep. It has a role as an autophagy inducer, a chemosensitiser, an antibacterial agent, an anthelminthic drug, an antineoplastic agent, an antifungal agent, a DNA synthesis inhibitor, a B-Raf inhibitor and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a secondary carboxamide, a member of benzamides, a member of phenols, an aromatic ether, an organoiodine compound, a member of salicylanilides and a member of monochlorobenzenes.
名称と識別子
- 優先名称
- Rafoxanide
- IUPAC
- N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide
- 現地名
- ラフォキサニド
- 英語名
- Rafoxanide
- 分子式
- C19H11Cl2I2NO3
- 分子量
- 626.01
名称と別名
名称をさらに表示
データベース識別子
- CAS
22662-39-1- PubChem CID
- 31475
- DTXSID
DTXSID5046227- ChEMBL
CHEMBL287542- ChEBI
CHEBI:234200- UNII
- 22F4FLA7DH
- EC Number
- 245-148-9
- Nikkaji
- J11.487A
物性
構造計算による物性
- XLogP
- 7
- 極性表面積
- 58.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 507
物理化学的性質
- 融点
- 168 · 168-170°
- 沸点
- 526.6 · 526.6±50.0 °C(Predicted)
- 比重(密度)
- 2.05 · 2.050±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · Keep in dark place,Sealed in dry,2-8°C
- 溶解性
- クロロホルム(微量)、DMSO(微量)、酢酸エチル(微量)
- 酸解離定数(Pka)
- 6.04 · 6.04±0.48(Predicted)
- 外見
- Solid
- 色
- ホワイトからオフホワイト
- Merck
- 14 · 14,8097
- 主な用途
- 農業環境
- InChI
- InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
- InChIKey
- NEMNPWINWMHUMR-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=C(OC2=CC=C(Cl)C=C2)C(Cl)=C1)(=O)C1=CC(I)=CC(I)=C1O
- CAS データベース
- 22662 · 22662-39-1(CAS DataBase Reference)
化学的性質
化学的特性White to Off-White Solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 6.5% (2 of 31) of reports.
Danger
H360D (90.3%): May damage the unborn child [Danger Reproductive toxicity]
P203, P260, P264, P270, P280, P308+P316, P318, P319, P321, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- rtecs
- VN7870000
- hs_code
- 2924.29.7790
- 安衛法
- 57,57-2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances used in the treatment or control of nematode infestations. They are used also in veterinary practice.
Agents used to treat cestode, trematode, or other flatworm infestations in man or animals.
応用分野
使用Rafoxanide is a thyroid hormone receptor.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
読み込み中…