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ペンタミジンイセチオン酸塩
ペンタミジンイセチオン酸塩 · 4,4'-[1,5-ペンタンジイルビス(オキシ)]ビス[ベンゼンカルボイミドアミド]/2-ヒドロキシエタンスルホン酸,(1:2) · ロミジンイソエチオナート · ベナンバックス · ペンタミジンジイセチオナート · イセチオン酸ペンタミジン · ペンタミジンイセチオナート · ニイセチオン酸ペンタミジン
識別子と物理属性
| CAS No. | 140-64-7 |
|---|---|
| 分子式 | C19H24N4O2.2C2H6O4S |
| 平均分子量 | 592.7 g/mol |
| 単同位体質量 | 592.18728571 g/mol |
| SMILES | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO |
| InChIKey | YBVNFKZSMZGRAD-UHFFFAOYSA-N |
| PubChem CID | 8813 |
| ChEMBL | CHEMBL361506 |
| ChEBI | CHEBI:7977 |
| EC No. | 205-424-1 |
| DTXSID | DTXSID5023796 |
| 現地名 | ペンタミジンイセチオン酸塩 |
化学・物理的性質
| 極性表面積 | 284 |
|---|---|
| 水素結合供与体数 | 8 |
| 水素結合受容体数 | 12 |
| 回転可能結合数 | 14 |
| 重原子数 | 39 |
| 形式電荷 | 0 |
| 複雑度 | 493 |
| 物質分類 | Other Uses -> Pharmaceuticals |
| 溶解度 | greater than or equal to 100 mg/mL at 66 °F (NTP, 1992)Water > 30 (mg/mL)Acetate buffer, pH 4 ~2.5 (mg/mL)Carbonate buffer, pH 9 < 1 (mg/mL)0.1 N HCl ~2.5 (mg/mL)0.1 NaOH < 1 (mg/mL)水に溶け、エタノール（96%）に溶けにくく、ジクロロメタンにほとんど溶けない。 |
| Human Drugs | FDA approved drugs -> Active ingredient |
| 融点 | 370 to 378 °F (NTP, 1992)188-194 °C(lit.) |
| Physical Description | Pentamidine isethionate appears as odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5. (NTP, 1992) |
| Stability/Shelf Life | Bulk: The compound was found to be stable in the bulk form when exposed to light at ambient or 60 ° C temperature for 90 days. Solution: Pentamidine isethionate was found to be stable as a solution in normal saline at room temperature over a 72 hour period. |
| Collision Cross Section | 174.5 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 粉 |
| 色 | ホワイトからオフホワイト |
| Merck | 13,7192 |
| 安定性 | 吸湿性 |
| 主な用途 | 医薬品（低分子化合物） |
| InChIKey | YBVNFKZSMZGRAD-UHFFFAOYSA-N |
| SMILES | C1(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=CC(C(N)=N)=CC=1.C(CO)S(=O)(=O)O.C(CO)S(=O)(=O)O |
| CAS データベース | 140-64-7(CAS DataBase Reference) |
| EPAの化学物質情報 | Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4'-[1,5-pentanediylbis(oxy)]bis[benzenecarboximidamide] (2:1) (140-64-7) |
化学的特性
White or almost white powder or colourless crystals, hygroscopic.
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 火災危険 | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound include fall in blood pressure, hypotension, hypoglycemia, dizziness, tachycardia, flushing, itching and an increase in blood urea. Other symptoms include pain and abscess formation at the site of injection, hyperglycemia, hematological disturbances, vomiting, liver and kidney dysfunction, dizziness, headache, breathlessness and fainting. It has caused local reactions and reversible uremia in an infant. It has also caused fever and profound fatal acidosis in a teen. It can cause hemorrhage and dermatitis via intramuscular routes. Other symptoms include cardiac arrhythmias, leukopenia, hypocalcemia, Stevens-Johnson syndrome, thrombocytopenia, confusion and hallucinations. Symptoms of exposure to a related compound include convulsions and liver and kidney damage. Other symptoms include pancreatitis. It may also cause diabetes mellitus. |
| 有害性の概要 | Immunological contact urticaria documented in pharmaceutical and healthcare workers[Kanerva, p. 219] |
| 反応性グループ | Alcohols and Polyols |
| Reactivity Profile | Can decompose on prolonged exposure to light. |
| Air and Water Reactions | Hygroscopic. May be sensitive to prolonged exposure to air. Aqueous solutions deteriorate on storage. Water soluble. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 消火 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
用途
使用
Pentamidine isethionate salt has been used:as a positive control for anti-leishmanial, anti-plasmodial and cytotoxic assaysas a prototypical compound to analyse the inhibitor effect on human ether-a-go-go-related gene (HERG) K+ channel traffickingas an anti-leishmanial agent in promastigotes
一般的な説明
Odorless white or almost white crystals or powder. Odor also reported as a slight butyric odor. Very bitter taste. pH (5% aqueous solution) 4.5-6.5.