methyl 1H-indole-4-carboxylate

HCID 2733668CAS 39830-66-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc2[nH]ccc12
InChIKey: WEAXQUBYRSEBJD-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: methyl 1H-indole-4-carboxylate
IUPAC: methyl 1H-indole-4-carboxylate
Englischer Name: Methyl indole-4-carboxylate
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

39830-66-5methyl 1H-indole-4-carboxylateWEAXQUBYRSEBJD-UHFFFAOYSA-DTXSID80960395RefChem:812817DTXCID401388253622-802-5InChI=1/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3Methyl indole-4-carboxylateIndole-4-carboxylic Acid Methyl EsterMFCD001912221H-indole-4-carboxylic acid methyl ester

Weitere Namen anzeigen

RARECHEM AH BS 0113INDOLE-4-CARBOXYLICmethy indole-4-carboxylateMethyl indole-4-carboxyla...METHYL-(INDOL-4-CARBOXYLATE)4-(Methoxycarbonyl)-1H-indoleMethylIndole-4-carboxylate>

1H-Indole-4-carboxylic acid, methyl ester4-METHOXYCARBONYLINDOLEmethylindole-4-carboxylateMethyl 4-indolecarboxylatemethyl 4-indole carboxylate4-methoxycarbonyl-1h-indole4b35STK503877

Datenbank-Bezeichner

CAS: 39830-66-5
PubChem CID: 2733668
DTXSID: DTXSID80960395
ChEMBL: CHEMBL3416133
EC Number: 622-802-5
Nikkaji: J258.257K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-71 °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,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
pka: 15.8 · 15.80±0.30(Predicted)
Farbe: Off-white to green
BRN: 141826 · 141826
InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
InChIKey: WEAXQUBYRSEBJD-UHFFFAOYSA-N
SMILES: N1C2=C(C(C(OC)=O)=CC=C2)C=C1
CAS Datenbank: 39830 · 39830-66-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.7%): 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1• ;Reactant for preparation of cytotoxic agents against multidrug-resistant cancer cells2• ;Reactant for preparation of inhibitor for β-tryptase3• ;Reactant for preparation of histamine H3 antagonists4• ;Reactant for preparation of JNK3 MAP kinase inhibitors5• ;Reactant for preparation of nucleosides6