Zopolrestat

Xedia · Alond · CP-73850 · Zopalrestat · Zopolrestatum · Zopolrestat, CP-73850 · Zopolrestat >=98% (HPLC) · Zopolrestat, 10 mM in DMSO

Identifikatoren & physikalische Daten

CAS No.	110703-94-1
Summenformel	C19H12F3N3O3S
Durchschnittliche Molmasse	419,4 g/mol
Monoisotopische Masse	419,05514691 g/mol
SMILES	O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIKey	BCSVCWVQNOXFGL-UHFFFAOYSA-N
PubChem CID	1613
ChEMBL	CHEMBL10372
EC No.	682-922-9
DTXSID	DTXSID80149365

XLogP	3,5
Polarare Oberfläche (TPSA)	111
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	9
Frei drehbare Bindungen	4
Schwere Atome	29
Formalladung	0
Komplexität	702
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
LogP (Verteilungskoeffizient)	3.43
Schmelzpunkt	197-198℃
Dichte	1.58
Lagerbedingungen	2-8°C
Löslichkeit	DMSO: ≥20mg/mL
pKa (Säurekonstante)	pKa (dioxane/water): 5.46 (1:1)6.38 (2:1)
Aggregatzustand	powder
Farbe	off-white to light brown
InChI	1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChIKey	BCSVCWVQNOXFGL-UHFFFAOYSA-N
SMILES	OC(=O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c4ccccc14

GHS-Einstufung	DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 3 (100%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 2811 6.1 / PGIII
R-Sätze (R)	25
Gefahrensymbole	T
Sicherheitshinweise (S)	45
Lagerklasse	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Gefahrenklasse	Acute Tox. 3 OralAquatic Chronic 4

Antidiabetic; inhibitor (aldose reductase).