Nilvadipine

ESCOR · SKF- · fk235 · ARC029 · Nivadip · Nivadil · FR-34235 · CL 287389

Identifikatoren & physikalische Daten

CAS No.	75530-68-6
Summenformel	C19H19N3O6
Durchschnittliche Molmasse	385,4 g/mol
Monoisotopische Masse	385,12738533 g/mol
SMILES	COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey	FAIIFDPAEUKBEP-UHFFFAOYSA-N
PubChem CID	4494
ChEMBL	CHEMBL517427
ChEBI	CHEBI:31911
EC No.	805-887-5
DTXSID	DTXSID2046624

Chemische & physikalische Eigenschaften

XLogP	2,9
Polarare Oberfläche (TPSA)	134
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	8
Frei drehbare Bindungen	6
Schwere Atome	28
Formalladung	0
Komplexität	783
Physical Description	Solid
Kovats Retention Index	2729.22
Schmelzpunkt	148-150°C
Siedepunkt	511.83°C (rough estimate)
Dichte	1.3937 (rough estimate)
Brechungsindex	1.5900 (estimate)
Lagerbedingungen	Keep in dark place,Sealed in dry,2-8°C
Löslichkeit	DMSO: soluble15mg/mL, clear
Aggregatzustand	powder
pKa (Säurekonstante)	-0.81±0.70(Predicted)
Farbe	white to beige
Merck	14,6545
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/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
InChIKey	FAIIFDPAEUKBEP-UHFFFAOYSA-N
SMILES	[N+](=O)([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OC)C#N)C)C(=O)OC(C)C

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.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	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	2933.39.9200
RTECS-Nr.	US7968300
R-Sätze (R)	22
Toxizität	LD50 oral in rat: 1560mg/kg
Gefahrensymbole	Xn
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 Oral

Anwendungen & Verwendung

Beschreibung

Nilvadipine is a new, second-generation calcium channel blocker effective in the treatment of hypertension and angina pectoris. Its potent inhibitory effect on the stimulated chemotaxis of smooth muscle cells and protective action against calcium deposition suggest that nilvadipine may be useful for preventing and treating atherosclerosis.