클로르탈리돈

클로르탈리돈 · CHLORTHALIDONE · chlorphthalidone · 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide · renon · g33182 · isoren · oradil

https://huagongshe.com/ko/chemical/2732

식별자 및 물리적 특성

CAS No.	77-36-1
분자식	C14H11ClN2O4S
평균 분자량	338.8 g/mol
단동위원소 질량	338.0128057 g/mol
SMILES	NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey	JIVPVXMEBJLZRO-UHFFFAOYSA-N
PubChem CID	2732
ChEMBL	CHEMBL1055
ChEBI	CHEBI:3654
EC No.	201-022-5
DTXSID	DTXSID4022812
현지명	클로르탈리돈

화학 및 물리적 성질

XLogP	0.9
극성 표면적	118
수소 결합 공여자 수	3
수소 결합 수용자 수	5
회전 가능 결합 수	2
무거운 원자 수	22
형식 전하	0
복잡도	564
LogP(분배 계수)	0.85log Kow= 0.851.3
Color/Form	Crystals from 50% acetic acidWHITE TO YELLOWISH-WHITE CRYSTALLINE POWDER
용해도	12012 mg/100 ml in water @ 20 °C, 27 mg/100 ml @ 37 °C577 mg/100 ml in 0.1 N sodium carbonatemore sol in aq soln of sodium hydroxidesol in warm ethanolslightly sol in ether.Chlorthalidone is practically insoluble in water, in ether and in chloroformsoluble in methanolslightly soluble in alcohol.5.28e-02 g/LDMSO: 용해성5mg/mL, 투명(가온)
녹는점	239Dec 224-226 Â°C. Melting point range may extend from 218 to 264 Â°C on slow heating.218 - 264 °C265-267°C (dec.)
Physical Description	Solid
Collision Cross Section	166.7 Å² [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]175.75 Å² [M+K]+ [CCS Type: TW174.48 Å² [M+Na]+ [CCS Type: TW
Other Experimental Properties	Can form monohydrate
밀도	1.3356 (rough estimate)
굴절률	1.5630 (estimate)
저장 조건	2-8°C
pKa(산도 계수)	pKa 9.4 (Uncertain)
물리적 상태	가루
색상	흰색에서 베이지색
용해도	0.12g/L(25℃)
안정성	흡습성
주요 응용	의약품(소분자)
InChI	1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
InChIKey	JIVPVXMEBJLZRO-UHFFFAOYSA-N
SMILES	NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
NIST	Chlorthalidone(77-36-1)
EPA	Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)- (77-36-1)

화학적 성질

Chlortalidone is White Solid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 38.7% (41 of 106) of reports.WarningH315 (58.5%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (59.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (57.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 106 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 41 of 106 reports by companies.There are 11 notifications provided by 65 of 106 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.
규제 정보	Chlorthalidone: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-: Environment tier I assessmentIMAP assessments - Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-: Human health tier I assessment
FDA 요건	Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392).
Special Reports	STUDY OF PLACENTAL TRANSFER OF CHLORTHALIDONE AND ITS ELIMINATION IN MATERNAL MILK.[MULLEY BA ET ALPLACENTAL TRANSFER OF CHLORTHALIDONE & ITS ELIMINATION IN MATERNAL MILKEUR J CLIN PHARMACOL 13(2) 129-131 (1978)]

용도

Chlorthalidone is used as a diuretic; antihypertensive.