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Pentamidine Isethionate

HCID 8813
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
140-64-7
표준 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
분자식
C19H24N4O2.2C2H6O4S
평균 분자량
592.7 g/mol
단동위원소 질량
592.18728571

개요

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)

이름 및 식별자

우선 이름
Pentamidine Isethionate
IUPAC
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
영어명
Pentamidine isethionate
분자식
C23H36N4O10S2
분자량
592.68

이름 및 동의어

PENTAMIDINE ISETHIONATE140-64-7Pentamidine diisethionate4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)Pentamidine isetionatePentacarinatPentamidine diisetionateNebupentLomidinPneumopentDiamidineLomidine isoethionate
이름 더 보기
2512RPM&B-800RP-2512BenambaxAeropentBanaMbax
PENTAMUSAF XR-10DTXSID5023796RP 2512OCZ103-OSPentamidini isetionasWR 4931V2P3K60DA2

데이터베이스 식별자

CAS
140-64-7
PubChem CID
8813
DTXSID
DTXSID5023796
ChEMBL
CHEMBL361506
ChEBI
CHEBI:7977
UNII
V2P3K60DA2
EC Number
205-424-1

물성

구조 계산 물성

극성 표면적
284 Ų
수소 결합 공여자 수
8
수소 결합 수용자 수
12
회전 가능 결합 수
14
무거운 원자 수
39
형식 전하
0
복잡도
493

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Pharmaceuticals
Solubility · 6건

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)

Human Drugs · 2건

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point370 to 378 °F (NTP, 1992)
Physical DescriptionPentamidine 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 · 1건

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 Section174.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H315 (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.

유해성 정보

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards · 1건

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.

Hazards SummaryImmunological contact urticaria documented in pharmaceutical and healthcare workers; [Kanerva, p. 219]
Reactive GroupAlcohols and Polyols
Reactivity ProfileCan decompose on prolonged exposure to light.

화학 및 산업

약리 정보

ATC Code · 2건

P01CX01

P - Antiparasitic products, insecticides and repellents

Metabolism/MetabolitesHepatic. Half Life: 9.1-13.2 hours
FDA Pharmacological Classification · 2건

PENTAMIDINE ISETHIONATE

Antiprotozoal [EPC]

MeSH Pharmacological Classification · 3건

Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.

Substances that are destructive to protozoans.

Agents destructive to the protozoal organisms belonging to the suborder TRYPANOSOMATINA.

용도 및 제조

UsesFor the treatment of pneumonia due to <i>Pneumocystis carinii</i>.
응용 분야 · 2건

용도Pentamidine 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 설명Odorless 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.

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

물리화학적 성질

녹는점
188 · 188-194 °C(lit.)
저장 조건
2 · 2-8°C
용해도
물에 잘 녹고, 에탄올(96%)에 조금 녹고, 염화메틸렌에는 거의 녹지 않습니다.
물리적 상태
가루
색상
흰색에서 황백색까지
Merck
13 · 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
2 · 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.

Air and Water Reactions
Hygroscopic. May be sensitive to prolonged exposure to air. Aqueous solutions deteriorate on storage. Water soluble.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

독성 정보

Exposure RoutesAbsorbed poorly through the gastrointestinal tract and is usually administered parenterally.
Toxicity SummaryThe mode of action of pentamidine is not fully understood. It is thought that the drug interferes with nuclear metabolism producing inhibition of the synthesis of DNA, RNA, phospholipids, and proteins.
Signs and SymptomsSymptoms of overdose include pain, nausea, anorexia, hypotension, fever, rash, bad taste in mouth, confusion/hallucinations, dizziness, and diarrhea.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Pentamidine isethionate

vLess-DILI-concern

3

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

wgk
3
rtecs
CV6500000
ridadr
3249
독성
LD50 intraperitoneal in mouse: 63mg/kg
HS 번호
2925294500
risk_code
36/37/38-43
hazard_code
Xi
safety_code
26-36/37
포장분류
III
위험 등급
6.1(b)
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스
11 - Combustible Solids
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추가 설명

정의ChEBI: An organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid.