Ciglitazone

U-63287 · AD-4533 · ADD 3878 · CIGLITIZONE · CIGLITAZONE · CIGLITLZONE · Ciglitazona · CIGLITAZONE USP/EP/BP

Identifikatoren & physikalische Daten

CAS No.	74772-77-3
Summenformel	C18H23NO3S
Durchschnittliche Molmasse	333,4 g/mol
Monoisotopische Masse	333,13986477 g/mol
SMILES	CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey	YZFWTZACSRHJQD-UHFFFAOYSA-N
PubChem CID	2750
ChEMBL	CHEMBL7002
ChEBI	CHEBI:64227
EC No.	692-459-4
DTXSID	DTXSID0040757

XLogP	4,8
Polarare Oberfläche (TPSA)	80,7
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	5
Schwere Atome	23
Formalladung	0
Komplexität	440
Schmelzpunkt	130-131°C
Siedepunkt	504.5±23.0 °C(Predicted)
Dichte	1.189±0.06 g/cm3(Predicted)
Lagerbedingungen	Store at RT
Löslichkeit	Soluble in DMSO (up to 25 mg/ml) or in Ethanol (up to 25 mg/ml).
Aggregatzustand	Tan solid
pKa (Säurekonstante)	6.36±0.50(Predicted)
Farbe	Tan
Stabilität	Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months.
InChI	1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)
InChIKey	YZFWTZACSRHJQD-UHFFFAOYSA-N
SMILES	CC1(CCCCC1)COc2ccc(CC3SC(=O)NC3=O)cc2

GHS-Einstufung	WarningH361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Repr. 2 (100%)
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)ciglitazoneDILI PositiveDOI:10.1016/j.drudis.2019.09.022
Wassergefährdungsklasse (WGK)	3
Zollcode	29341000
RTECS-Nr.	XJ5813700
Lagerklasse	10 - Combustible liquids