5-Methoxy-1H-benzimidazol

5-methoxy-1H-benzimidazole

HCID 78598CAS 4887-80-3

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Grundinformationen

Standard-SMILES: COc1ccc2nc[nH]c2c1
InChIKey: ILMHAGCURJPNRZ-UHFFFAOYSA-N
Summenformel: C8H8N2O
Durchschnittliche Molmasse: 148,16 g/mol
Monoisotopische Masse: 148,06366288

Namen und Bezeichner

Bevorzugter Name: 5-methoxy-1H-benzimidazole
IUPAC: 6-methoxy-1H-benzimidazole
Lokaler Name: 5-Methoxy-1H-benzimidazol
Englischer Name: 5-Methoxybenzimidazole
Summenformel: C8H8N2O
Molmasse: 148.16

Namen und Synonyme

5-METHOXYBENZIMIDAZOLE4887-80-35-Methoxy-1H-benzimidazole5-methoxy-benzimidazoleEINECS 225-502-9Y9FY4BD73MDTXSID601976226-methoxy-1H-1,3-benzodiazoleRefChem:536589DTXCID20120113225-502-95-methoxy-1H-benzo[d]imidazole

Weitere Namen anzeigen

BUTTPARK 146\15-761H-Benzimidazole,5-methEsomeprazole Impurity 1065-Methoxybenzimidazole,97%5-Methoxybenzimidazole 97%5-Methoxybenzimidazole,99%5-Methoxy-1H-benzoiMidazole

6-methoxy-1H-benzimidazole1H-Benzimidazole, 5-methoxy-MFCD002725261H-Benzimidazole, 6-methoxy-5-methoxy-1H-bezimidazoleSCHEMBL225931CHEMBL449325AKOS006243257

Datenbank-Bezeichner

CAS: 4887-80-3
PubChem CID: 78598
DTXSID: DTXSID60197622
ChEMBL: CHEMBL449325
UNII: Y9FY4BD73M
EC Number: 225-502-9
Nikkaji: J262.512A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 37,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 140

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-126 °C (lit.)
Siedepunkt: 190 · 190-195 °C(Press: 0.03 Torr)
Dichte: 1.244 · 1.244±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 13.12 · 13.12±0.10(Predicted)
Farbe: Light brown to brown
InChI: InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChIKey: ILMHAGCURJPNRZ-UHFFFAOYSA-N
SMILES: C1NC2=CC(OC)=CC=C2N=1
CAS Datenbank: 4887 · 4887-80-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29332990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden6-Methoxy-1H-benzimidazole has been studied for its anti-proliferative activity, and a preliminary in vivo toxicity study against a panel of non-small cell lung cancer cell lines.