Piretanide

Arlix · ARELIX · DiuMax · Tauliz · hoe-118 · HOE 118 · Eurelix · S 734118

식별자 및 물리적 특성

CAS No.	55837-27-9
분자식	C17H18N2O5S
평균 분자량	362.4 g/mol
단동위원소 질량	362.09364285 g/mol
SMILES	NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey	UJEWTUDSLQGTOA-UHFFFAOYSA-N
PubChem CID	4849
ChEMBL	CHEMBL349803
ChEBI	CHEBI:32015
EC No.	259-852-9
DTXSID	DTXSID2023488

XLogP	2.2
극성 표면적	118
수소 결합 공여자 수	2
수소 결합 수용자 수	7
회전 가능 결합 수	5
무거운 원자 수	25
형식 전하	0
복잡도	564
LogP(분배 계수)	3.92
녹는점	225-227°
끓는 점	253°C (rough estimate)
밀도	1.3049 (rough estimate)
굴절률	1.6510 (estimate)
저장 조건	2-8°C
용해도	물에 매우 약간 용해되고, 무수 에탄올에는 거의 용해되지 않습니다. 다형성(5.9)을 보여줍니다.
pKa(산도 계수)	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

Pale Yellow Solid

GHS 분류	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.
Hazard Classes and Categories	Aquatic Chronic 3 (66.7%)
수질 위해 등급(WGK)	WGK 3
독성	LD50 in rats, mice (mg/kg): 5601, 3672 orally (Merkel)
저장 분류	11 - Combustible Solids

High-ceiling loop diuretic; structurally related to Bumetanide (B689550). Diuretic.