5-Methoxy-2-nitroanilin

5-Methoxy-2-nitroaniline

HCID 85300

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Grundinformationen

CAS: 16133-49-6
Standard-SMILES: COc1ccc([N+](=O)[O-])c(N)c1
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
Summenformel: C7H8N2O3
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,05349212

Namen und Bezeichner

Bevorzugter Name: 5-Methoxy-2-nitroaniline
IUPAC: 5-methoxy-2-nitroaniline
Lokaler Name: 5-Methoxy-2-nitroanilin
Englischer Name: 5-Methoxy-2-nitroaniline
Summenformel: C7H8N2O3
Molmasse: 168.15

Namen und Synonyme

5-methoxy-2-nitroaniline16133-49-6BENZENAMINE, 5-METHOXY-2-NITRO-5-methoxy-2-nitrobenzenamine5Methoxy-2-nitroaniline2-Nitro-5-methoxyaniline5YZ47N4AR5EINECS 240-293-4DTXSID90167116RefChem:536662DTXCID9089607240-293-4

Weitere Namen anzeigen

BUTTPARK 148\07-496-Nitro-m-anisidine3-Methoxy-6-nitroanilineEsomeprazole Impurity 140Amylmetacresol Impurity 115-Methoxy-2-nitroaniline>5-Methoxy-2-nitrobenzenamine

5-Methoxy-2-nitrophenylamineMFCD001795735-methoxy-2-nitro-aniline5-methoxy-2-nitro-phenylamine3-Amino-4-nitroanisoleEsomeprazole Impurity 44(5-Methoxy-2-nitrophenyl)amine; 2-Nitro-5-methoxyaniline; 3-Methoxy-6-nitroaniline; 5-Methoxy-2-nitroaniline; 5-Methoxy-2-nitrobenzenamineBENZENAMINE,5-METHOXY-2-NITRO-

Datenbank-Bezeichner

CAS: 16133-49-6
PubChem CID: 85300
DTXSID: DTXSID90167116
UNII: 5YZ47N4AR5
EC Number: 240-293-4
Nikkaji: J154.690B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 81,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 131 °C · 131°C
Siedepunkt: 337.07 °C · 337.07°C (rough estimate)
Dichte: 1.2089 · 1.2089 (estimate)
Brechungsindex: 1.601 · 1.6010 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: -0.61 · -0.61±0.25(Predicted)
Farbe: Yellow
InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N
SMILES: C1(N)=CC(OC)=CC=C1[N+]([O-])=O
CAS Datenbank: 16133 · 16133-49-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Sens. 1 (97.5%)

Sicherheitsdaten

wgk: 3
hs_code: 2922290090
risk_code: 20/21/22-36/37/38-43
hazard_code: T,Xi
safety_code: 26-36/37/39-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Methoxy-2-nitrobenzenamine is used in the synthesis of methoxybenzimidazole compounds as inhibitors of PI3K, used in the therapeutic treatment of cancer. Also used in the synthesis of NR2B-selective NMDA receptor antagonists in the treatment of a range of nervous system disorders