methyl 1H-indole-5-carboxylate

HCID 2737635CAS 1011-65-0

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc2[nH]ccc2c1
InChIKey: DRYBMFJLYYEOBZ-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Überblick

Methyl indole-5-carboxylate is an indolyl carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: methyl 1H-indole-5-carboxylate
IUPAC: methyl 1H-indole-5-carboxylate
Englischer Name: Methyl indole-5-carboxylate
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

methyl 1H-indole-5-carboxylateRefChem:812818627-947-8Methyl indole-5-carboxylate1011-65-0Indole-5-carboxylic Acid Methyl EsterMFCD001530231H-Indole-5-carboxylic acid, methyl ester1H-Indole-5-carboxylic acid methyl esterIndole-5-carboxylate5-methoxycarbonylindole5-(methoxycarbonyl)indole

Weitere Namen anzeigen

M2325G1RARECHEM AH BS 0114LABOTEST-BB LT00454878METHYL INDOLE-5-CABOXYLATEMethyl indole-5-carboxyla...Methyl 1H-indol-5-carboxylate

AC-3031PB29029methyl 5-indolecarboxylatemethylindole-5-carboxylate5-(Methoxycarbonyl)-1H-indole5-Indolecarboxylicacidmethylester5-methloxycarbonylindole5-(methloxycarbonyl)indole

Datenbank-Bezeichner

CAS: 1011-65-0
PubChem CID: 2737635
DTXSID: DTXSID00372193
ChEMBL: CHEMBL109238
ChEBI: CHEBI:194927
EC Number: 627-947-8
Nikkaji: J258.258I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
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

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.58

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128 °C (lit.)
Siedepunkt: 331.7 · 331.7±15.0 °C(Predicted)
Dichte: 1.253 · 1.253±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Chloroform, Methanol
pka: 16.09 · 16.09±0.30(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Gray to Brown
Wasserlöslichkeit: Insoluble in water.
BRN: 474256 · 474256
InChI: 1S/C10H9NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-6,11H,1H3
InChIKey: DRYBMFJLYYEOBZ-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc2[nH]ccc2c1
CAS Datenbank: 1011 · 1011-65-0(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 46 reports by companies from 6 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: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl indole-5-carboxylate may be used as a reactant in the following processes:biosynthesis of inhibitors of protein kinasesmetal-free Friedel-Crafts alkylationpreparation of diphenylsulfonium ylides from Martin′s sulfuranecross dehydrogenative coupling reactionssynthesis of indirubin derivativespreparation of aminoindolylacetates