Piretanide

HCID 4849CAS 55837-27-9

기본 정보

표준 SMILES: NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
분자식: C17H18N2O5S
평균 분자량: 362.4 g/mol
단동위원소 질량: 362.09364285

이름 및 식별자

우선 이름: Piretanide
IUPAC: 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
영어명: Piretanide
분자식: C17H18N2O5S
분자량: 362.4

이름 및 동의어

piretanide55837-27-94-phenoxy-3-(pyrrolidin-1-yl)-5-sulfamoylbenzoic acidHOE 118Arlix4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acidPiretanidumHoe-118PiretanidaDTXSID2023488S 73 4118DQ6KK6GV93

이름 더 보기

DiuMaxTaulizEurelixS 734118

Benzoic acid, 3-(aminosulfonyl)-4-phenoxy-5-(1-pyrrolidinyl)-S-73-4118DTXCID703488S-734118RefChem:863638C03CA03259-852-9Arelix

데이터베이스 식별자

CAS: 55837-27-9
PubChem CID: 4849
DTXSID: DTXSID2023488
ChEMBL: CHEMBL349803
ChEBI: CHEBI:32015
UNII: DQ6KK6GV93
EC Number: 259-852-9
Nikkaji: J3.520C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 118 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 25
형식 전하: 0
복잡도: 564

실험 및 물리화학적 성질

LogP3.92

물리화학적 성질

녹는점: 225 · 225-227°
끓는 점: 253 °C · 253°C (rough estimate)
밀도: 1.3049 · 1.3049 (rough estimate)
굴절률: 1.651 · 1.6510 (estimate)
저장 조건: 2 · 2-8°C
용해도: 물에 매우 약간 용해되고, 무수 에탄올에는 거의 용해되지 않습니다. 다형성(5.9)을 보여줍니다.
산도 계수 (pKa): 10.22 · 10.22±0.60(Predicted)
물리적 상태: Solid
색상: MeOH(aq)의 담황색 혈소판
주요 응용: 의약품(소분자)
InChI: 1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
SMILES: [S](=O)(=O)(N)c1c(c(cc(c1)C(=O)O)N3CCCC3)Oc2ccccc2

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

H412 (66.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.；There is 1 notification provided by 2 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAquatic Chronic 3 (66.7%)

안전 데이터

wgk: WGK 3
독성: LD50 in rats, mice (mg/kg): 5601, 3672 orally (Merkel)
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

ATC Code · 2건

C - Cardiovascular system；C03 - Diuretics；C03C - High-ceiling diuretics；C03CA - Sulfonamides, plain；C03CA03 - Piretanide

QC - Cardiovascular system；QC03 - Diuretics；QC03C - High-ceiling diuretics；QC03CA - Sulfonamides, plain；QC03CA03 - Piretanide

MeSH Pharmacological Classification · 2건

Agents that promote the excretion of urine through their effects on kidney function.

Agents that inhibit SODIUM-POTASSIUM-CHLORIDE SYMPORTERS which are concentrated in the thick ascending limb at the junction of the LOOP OF HENLE and KIDNEY TUBULES, DISTAL. They act as DIURETICS. Excess use is associated with HYPOKALEMIA and HYPERGLYCEMIA.