Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Pentamidine Isethionate
2512RP · PentaM · M&B-800 · RP-2512 · LoMidin · Benambax · Aeropent · BanaMbax
식별자 및 물리적 특성
| CAS No. | 140-64-7 |
|---|---|
| 분자식 | C19H24N4O2.2C2H6O4S |
| 평균 분자량 | 592.7 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| 극성 표면적 | 284 |
|---|---|
| 수소 결합 공여자 수 | 8 |
| 수소 결합 수용자 수 | 12 |
| 회전 가능 결합 수 | 14 |
| 무거운 원자 수 | 39 |
| 형식 전하 | 0 |
| 복잡도 | 493 |
| 물질 분류 | Other Uses -> Pharmaceuticals |
| 용해도 | 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)물에 잘 녹고, 에탄올(96%)에 조금 녹고, 염화메틸렌에는 거의 녹지 않습니다. |
| Human Drugs | FDA approved drugs -> Active ingredient |
| 녹는점 | 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] |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 황백색까지 |
| Merck | 13,7192 |
| 안정성 | 흡습성 |
| 주요 응용 | 의약품(소분자) |
| 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 |
| EPA | Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4'-[1,5-pentanediylbis(oxy)]bis[benzenecarboximidamide] (2:1) (140-64-7) |
화학적 성질
White or almost white powder or colourless crystals, hygroscopic.
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 화재 위험 | Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992) |
| 건강 유해성 | 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. |
| 유해성 요약 | Immunological contact urticaria documented in pharmaceutical and healthcare workers[Kanerva, p. 219] |
| 반응성 그룹 | 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%) |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | 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. |
용도
용도
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
일반 설명
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.