5-Methoxy-4-methylindole

HCID 3296242CAS 302912-21-6

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1ccc2[nH]ccc2c1C
InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N
Summenformel: C10H11NO
Durchschnittliche Molmasse: 161,2 g/mol
Monoisotopische Masse: 161,08406397

Namen und Bezeichner

Bevorzugter Name: 5-Methoxy-4-methylindole
IUPAC: 5-methoxy-4-methyl-1H-indole
Englischer Name: 5-METHOXY-4-METHYLINDOLE
Summenformel: C10H11NO
Molmasse: 161.2

Namen und Synonyme

5-Methoxy-4-methylindoleRefChem:536700623-623-55-methoxy-4-methyl-1H-indole302912-21-61H-Indole, 5-methoxy-4-methyl-MFCD018636154-Methyl-5-methoxyindole5-methoxy-4-methyl-indoleSCHEMBL1400405SCHEMBL1969418SCHEMBL9740551

Weitere Namen anzeigen

5-Methoxy-4-Methylindole 98%DTXSID303911755-Methoxy-4-methylindole, 98%RISMXZVKSIWLMK-UHFFFAOYSA-NAKOS016014298AS-602525-methoxy-4-methyl-1H-indole - [AC80455]A12401

Datenbank-Bezeichner

CAS: 302912-21-6
PubChem CID: 3296242
DTXSID: DTXSID30391175
EC Number: 623-623-5
Nikkaji: J1.760.570D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
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: 76 · 76-79 °C (lit.)
Siedepunkt: 303.3 · 303.3±22.0 °C(Predicted)
Dichte: 1.134 · 1.134±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 17.06 · 17.06±0.30(Predicted)
InChI: 1S/C10H11NO/c1-7-8-5-6-11-9(8)3-4-10(7)12-2/h3-6,11H,1-2H3
InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]ccc2c1C

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 39 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenReactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 2. Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists 2