5-Methoxyindol-3-carbaldehyd

5-Methoxyindole-3-carbaldehyde

HCID 82758CAS 10601-19-1

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Grundinformationen

Standard-SMILES: COc1ccc2[nH]cc(C=O)c2c1
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: 5-Methoxyindole-3-carbaldehyde
IUPAC: 5-methoxy-1H-indole-3-carbaldehyde
Lokaler Name: 5-Methoxyindol-3-carbaldehyd
Englischer Name: 5-Methoxyindole-3-carboxaldehyde
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

5-Methoxyindole-3-carbaldehydeRefChem:53673110601-19-15-Methoxyindole-3-carboxaldehyde5-Methoxy-1H-indole-3-carbaldehyde3-Formyl-5-methoxyindole5-METHOXYINDOLE-3-CARBOXYALDEHYDE5-Methoxy-indol-3-aldehydeMFCD000056231H-Indole-3-carboxaldehyde, 5-methoxy-5-Methoxyindole-3-aldehyde5-methoxy-1h-indole-3-carboxaldehyde

Weitere Namen anzeigen

NSC34544NSC 34544NSC-34544NSC 521754AKOS JY2083388

63C50ZW2D0NSC-5217545-methoxy-3-formylindoleUNII-63C50ZW2D0EINECS 234-220-5NSC5217545-Methoxy-3-indolealdehydeCambridge id 5190808

Datenbank-Bezeichner

CAS: 10601-19-1
PubChem CID: 82758
DTXSID: DTXSID70147471
ChEMBL: CHEMBL1417263
ChEBI: CHEBI:177034
UNII: 63C50ZW2D0
EC Number: 234-220-5
Nikkaji: J227.022F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 179 · 179-183 °C (lit.)
Siedepunkt: 306.47 °C · 306.47°C (rough estimate)
Dichte: 1.1999 · 1.1999 (rough estimate)
Brechungsindex: 1.506 · 1.5060 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder or Needles
pka: 15.21 · 15.21±0.30(Predicted)
Farbe: Yellow to beige
Wasserlöslichkeit: insoluble
BRN: 132769 · 132769
InChI: 1S/C10H9NO2/c1-13-8-2-3-10-9(4-8)7(6-12)5-11-10/h2-6,11H,1H3
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]cc(C=O)c2c1
CAS Datenbank: 10601 · 10601-19-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-26
hazard_class: IRRITANT, AIR SENSITIVE
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendenreactant in synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators 1 reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II reactant in preparation of imidazopyridines and imidazobenzothiazoles 2 reactant in preparation of fluorescent neuroactive probes for brain imaging 3 reactant in preparation of antibacterial agents 4 reactant in synthesis of antiandrogens.