Nitrendipin

Nitrendipin · 3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate · Deiten · nidrel · Nitrepin · baye5009 · baypress · bayotensin

https://huagongshe.com/de/chemical/4507

Identifikatoren & physikalische Daten

CAS No.	39562-70-4
Summenformel	C18H20N2O6
Durchschnittliche Molmasse	360,4 g/mol
Monoisotopische Masse	360,13213636 g/mol
SMILES	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey	PVHUJELLJLJGLN-UHFFFAOYSA-N
PubChem CID	4507
ChEMBL	CHEMBL3195219
ChEBI	CHEBI:7582
EC No.	254-513-1
DTXSID	DTXSID0023373
Lokaler Name	Nitrendipin

Chemische & physikalische Eigenschaften

XLogP	2,9
Polarare Oberfläche (TPSA)	110
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	7
Frei drehbare Bindungen	6
Schwere Atome	26
Formalladung	0
Komplexität	661
LogP (Verteilungskoeffizient)	2.882.4
Löslichkeit	Insoluble1.42e-02 g/Lmethanol: 15 mg/mLSoluble in DMSO (17.5 mg/ml), methanol (15 mg/ml), ethyl acetate, and ethanol (25 mM). Insoluble in water.
Schmelzpunkt	156-160 °C156 - 160 °C1580C
Caco2 Permeability	-4.77
Physical Description	Solid
Kovats Retention Index	2659.11
Collision Cross Section	181.9 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]182.2 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]191.32 Å² [M+K]+ [CCS Type: TW180.38 Å² [M+H]+ [CCS Type: TW189.51 Å² [M+Na]+ [CCS Type: TW
Siedepunkt	492.4°C (rough estimate)
Dichte	1.3595 (rough estimate)
Brechungsindex	1.5700 (estimate)
Lagerbedingungen	2-8°C
Aggregatzustand	powder
pKa (Säurekonstante)	2.79±0.70(Predicted)
Farbe	yellow to green
Stabilität	Stable for 1 year from date of purchase as supplied. Protect from light. Solutions in DMSO or ethanol may be stored at -20°C for up to 1 week.
InChI	InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
InChIKey	PVHUJELLJLJGLN-UHFFFAOYSA-N
SMILES	C1(C)NC(C)=C(C(OC)=O)C(C2=CC=CC([N+]([O-])=O)=C2)C=1C(OCC)=O
CAS Datenbank	39562-70-4(CAS DataBase Reference)
NIST chemische Informationen	Nitrendipine(39562-70-4)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 1.1% (1 of 95) of reports.WarningH302+H312 (29.5%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute toxicity, dermal]H302 (29.5%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (73.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (44.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]H361 (25.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 95 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 95 reports by companies.There are 4 notifications provided by 94 of 95 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	Acute Tox. 4 (29.5%)Acute Tox. 4 (73.7%)Acute Tox. 4 (44.2%)Repr. 2 (25.3%)
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)NitrendipineDILI PositiveDOI:10.1016/j.drudis.2019.09.022
Effects During Pregnancy and Lactation	◉ Summary of Use during LactationBased on limited data, it is unlikely that nitrendipine will reach the infant in clinically important amounts. However, it may be preferable to use another agent drug for which more safety information is available.◉ Effects in Breastfed InfantsRelevant published information was not found as of the revision date.

Anwendungen & Verwendung

Beschreibung

Nitrendipine is a vasodilating, dihydropyridine calcium antagonist. Its prolonged therapeutic effect in comparison to nifedipine makes it useful in the once to twice daily treatment of hypertension.

Verwenden

Nitrendipine is a dihydropyridine calcium channel blocker. Nitrendipine is used in the treatment of primary (essential) hypertension to decrease blood pressure. Antihypertensive.