N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine

CS-71 · CT98014 · CHIR-98024 · CHIR 98014 · CHIR 98024, 10 mM in DMSO · CHIR 98014 (DMSO solution) · CHIR98014 · CHIR-98014

Identifikatoren & physikalische Daten

CAS No.	556813-39-9
Summenformel	C20H17Cl2N9O2
Durchschnittliche Molmasse	486,3 g/mol
Monoisotopische Masse	485,08822614 g/mol
SMILES	Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIKey	NDFXSHIIGXVOKT-UHFFFAOYSA-N
PubChem CID	9957049
ChEMBL	CHEMBL1080901
EC No.	809-307-1
DTXSID	DTXSID90433308

XLogP	4,2
Polarare Oberfläche (TPSA)	163
H-Brücken-Donoren	4
H-Brücken-Akzeptoren	9
Frei drehbare Bindungen	7
Schwere Atome	33
Formalladung	0
Komplexität	645
Schmelzpunkt	192-196°C
Siedepunkt	839.0±75.0 °C(Predicted)
Dichte	1.573±0.06 g/cm3(Predicted)
Lagerbedingungen	Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit	DMSO: slightly soluble,Ethanol: slightly soluble
Aggregatzustand	A solid
pKa (Säurekonstante)	10.98±0.10(Predicted)
Farbe	Light yellow to yellow

GHS-Einstufung	DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 3 (100%)
Alarmwort	Achtung
Gefahrenhinweise	Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H226

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