5-Methoxy-2-methylindol

5-Methoxy-2-methylindole

HCID 70642CAS 1076-74-0

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Grundinformationen

Standard-SMILES: COc1ccc2[nH]c(C)cc2c1
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
Summenformel: C10H11NO
Durchschnittliche Molmasse: 161,2 g/mol
Monoisotopische Masse: 161,08406397

Überblick

5-Methoxy-2-methyl-1H-indole is a member of indoles.

Namen und Bezeichner

Bevorzugter Name: 5-Methoxy-2-methylindole
IUPAC: 5-methoxy-2-methyl-1H-indole
Lokaler Name: 5-Methoxy-2-methylindol
Englischer Name: 5-METHOXY-2-METHYLINDOLE
Summenformel: C10H11NO
Molmasse: 161.2

Namen und Synonyme

5-Methoxy-2-methylindole1076-74-0EINECS 214-066-5nsc 63817DTXSID20148115RefChem:536657DTXCID5070606214-066-55-Methoxy-2-methyl-1H-indole2-Methyl-5-methoxyindole1H-Indole, 5-methoxy-2-methyl-MFCD00005620

Weitere Namen anzeigen

AKOS JY20826265-Methoxy-2-methyindole5-Methoxy-2-methylindole>5-Methoxy-2-methylindole 99%5-Methoxy-2-methylindole, 99+%

Indole, 5-methoxy-2-methyl-NSC638175-methoxy-2-methyl-indoleCHEMBL4850447NSC-63817AKOS004116677NCGC00188230-02AC-23427

Datenbank-Bezeichner

CAS: 1076-74-0
PubChem CID: 70642
DTXSID: DTXSID20148115
ChEMBL: CHEMBL4850447
ChEBI: CHEBI:194945
EC Number: 214-066-5
Nikkaji: J113.030G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 25 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-88 °C (lit.)
Siedepunkt: 145 °C · 145 °C / 1.5mmHg
Dichte: 1.084 · 1.0840 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol (very faint turbidity.)
Aggregatzustand: Crystalline Powder or Crystals
pka: 17.28 · 17.28±0.30(Predicted)
Farbe: White to light beige
InChI: InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
InChIKey: VSWGLJOQFUMFOQ-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OC)C=C2)C=C1C
CAS Datenbank: 1076 · 1076-74-0(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 2 reports by companies from 2 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: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-methoxy-2-methylindole is a useful organic raw material. It can be used as the reactant in the preparation of indolylquinoxalines by condensation reactions, in preparation of alkylindoles via Ir-catalyzed reductive alkylation, in arylation reactions in the presence of a palladium acetate catalyst, in enantioselective Friedel-Crafts alkylation, as well as in stereo selective synthesis of cyclopentaindolones via stereoselective [3+2] cyclopentannulation. It is also employed in inhibiting the chlorinating activity of myeloperoxidase (MPO) and in the metabolic synthesis of acrylacetic acid anti-inflammatory synthesis.

VerwendenAn indole derivative shown to be an effective inhibitor of the chlorinating activity of myeloperoxidase (MPO). Used in the metabolic synthesis of arylacetic acid antiinflammatory synthesis.