化工社化工社 化学情報印刷レポート · 研究参考用
5,7-ジヨード-8-ヒドロキシキノリン
5,7-ジヨード-8-ヒドロキシキノリン · 5,7-ジヨードオキシン · ドヨジンジノレイン · ヨードキノール · ヨドキシン · セバキン · メビキン · ゾアキン
識別子と物理属性
| CAS No. | 83-73-8 |
|---|---|
| 分子式 | C9H5I2NO |
| 平均分子量 | 396.95 g/mol |
| 単同位体質量 | 396.84606 g/mol |
| SMILES | Oc1c(I)cc(I)c2cccnc12 |
| InChIKey | UXZFQZANDVDGMM-UHFFFAOYSA-N |
| PubChem CID | 3728 |
| ChEMBL | CHEMBL86754 |
| ChEBI | CHEBI:5950 |
| EC No. | 201-497-9 |
| DTXSID | DTXSID6023155 |
| 現地名 | 5,7-ジヨード-8-ヒドロキシキノリン |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 33.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 190 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| LogP（分配係数） | 2.49 |
| 臭い | ODORLESS OR NEARLY SO |
| Color/Form | CRYSTALS FROM XYLENEMEDICINAL GRADE IS YELLOWISH-BROWN POWDERABOVE 150 DEG, SUBLIMATES OF NEEDLES, PRISMS & RODSABOVE 200 DEG BROWN DROPSMELT TURNS DARK-BROWNLIGHT YELLOWISH TO TAN, MICROCRYSTALLINE POWDER |
| 溶解度 | ALMOST INSOL IN WATERSPARINGLY SOL IN ALCOHOL, ETHER, ACETONESOL IN HOT PYRIDINE & HOT DIOXANEDMSO(微熱)、酢酸エチル(微熱)1g/L at 26℃ |
| 融点 | MP 200-215 °C WITH EXTENSIVE DECOMP>200 °C (dec.) (lit.) |
| Stability/Shelf Life | STABLE IN AIR |
| Collision Cross Section | 146.4 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID6023155]143.7 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 沸点 | 370.95°C (rough estimate) |
| 密度 | 2.3013 (estimate) |
| 貯蔵条件 | Refrigerator |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | pKa 8.0 (Uncertain) |
| 色 | ペールイエローからライトベージュ |
| Merck | 14,5042 |
| 主な用途 | 医薬品（低分子化合物） |
| InChI | 1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H |
| InChIKey | UXZFQZANDVDGMM-UHFFFAOYSA-N |
| SMILES | Oc1c(I)cc(I)c2cccnc12 |
| LogP（分配係数） | 0.602 at 26℃ |
| CAS データベース | 83-73-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 5,7-Diiodo-8-hydroxyquinoline(83-73-8) |
| EPAの化学物質情報 | 5,7-Diiodo-8-quinolinol (83-73-8) |
安全性と法規制
| GHS 分類 | DangerH302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 67 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | REACH registered substance: Diiodohydroxyquinoline (EC: 201-497-9) |
| その他の安全情報 | IMAP assessments - 8-Quinolinol, 5,7-diiodo-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (98.5%) |
| Human Toxicity Excerpts | MOST IMPORTANT TOXIC REACTION...IS SUBACUTE MYELO-OPTIC NEUROPATHY, INCIDENCE OF WHICH HAS PECULIAR GEOGRAPHIC DISTRIBUTION. /IODOCHLORHYDROXYQUIN//SUBACUTE MYELO-OPTIC NEUROPATHY/...SLIGHT INVOLVEMENT OF UPPER LIMBS. LESS COMMON ARE BLURRED VISION & BLINDNESS, DISTURBANCES OF AUTONOMIC NERVOUS SYSTEM, PSYCHOLOGICAL CHANGES, & GREENISH DISCOLORATION OF TONGUE. /IODOCHLORHYDROXYQUIN//SUBACUTE MYELO-OPTIC NEUROPATHY/...IS USUALLY PRECEDED BY ABDOMINAL PAIN & PERSISTENT DIARRHEA, & IT PROCEEDS TO BILATERAL SENSORY DISTURBANCES- PARESTHESIAS & DYSESTHESIAS, PREFERENTIALLY IN DISTAL PARTS OF LOWER LIMBS. ... DEEP SENSORY DISTURBANCES, MUSCLE WEAKNESS IN LEGS, PYRAMIDAL SIGNS... /IODOCHLORHYDROXYQUIN/SYSTEMIC TOXICITY CAN RESULT FROM TOPICAL, ESP INTRAVAGINAL, APPLICATION.For more Human Toxicity Excerpts (Complete) data for DIIODOHYDROXYQUIN (9 total), please visit the HSDB record page. |
| Non-Human Toxicity Excerpts | ...DIIODOHYDROXYQUIN IN.../GUINEA PIGS OR KITTENS/ WAS OCCASIONALLY FATAL @ DOSES WHICH RANGED FROM 50-2000 MG/KG. ... LIVER DAMAGE HAS BEEN OBSERVED IN ANIMALS. |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | VC5775000 |
| 輸送番号（UN） | 3249 |
| 毒性 |
製法・合成法
純化方法
It crystallises from xylene and is dried at 70o in a vacuum. [Beilstein 21 II 58.]