Methyl-6-methoxy-2-indolecarboxylate

HCID 688173CAS 98081-83-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cc2ccc(OC)cc2[nH]1
InChIKey: OPUUCOLVBDQWEY-UHFFFAOYSA-N
Summenformel: C11H11NO3
Durchschnittliche Molmasse: 205,21 g/mol
Monoisotopische Masse: 205,07389321

Namen und Bezeichner

Bevorzugter Name: Methyl-6-methoxy-2-indolecarboxylate
IUPAC: methyl 6-methoxy-1H-indole-2-carboxylate
Englischer Name: METHYL 6-METHOXY-1H-INDOLE-2-CARBOXYLATE
Summenformel: C11H11NO3
Molmasse: 205.21

Namen und Synonyme

Methyl-6-methoxy-2-indolecarboxylateRefChem:818473835-604-0methyl 6-methoxy-1H-indole-2-carboxylate98081-83-5Methyl 6-methoxy-2-indolecarboxylate6-methoxy-1H-indole-2-carboxylic acid methyl estermethyl 6-methoxyindole-2-carboxylateMFCD001343016-Methoxyindole-2-carboxylic acid methyl ester1H-Indole-2-carboxylic acid, 6-methoxy-, methyl esterMethyl 6-methoxy-indole-2-carboxylate

Weitere Namen anzeigen

AKOS JY20833176-Methoxy-2-indolecarboxylateMethyle6-methoxy-2-indolecarboxylate6-methoxy-3-methyl-1H-indole-2-carboxylateMETHYL 6-METHOXY-2-INDOLECARBOXYLATE, 99 %6-methoxyindole-2-carboxylate methyl ester

2-Methoxycarbonyl-6-methoxyindoleAKOS000123977BP-12482CS-0067142Methyl 6-(methyloxy)-1H-indole-2-carboxylateSCHEMBL216170F2158-0618orb3022787

Datenbank-Bezeichner

CAS: 98081-83-5
PubChem CID: 688173
DTXSID: DTXSID20350812
EC Number: 835-604-0
Nikkaji: J707.954K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 51,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 244

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-119 °C(lit.)
Siedepunkt: 370.1 · 370.1±22.0 °C(Predicted)
Dichte: 1.253 · 1.253±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 15.2 · 15.20±0.30(Predicted)
Aggregatzustand: Powder
Farbe: White to beige
InChI: InChI=1S/C11H11NO3/c1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8/h3-6,12H,1-2H3
InChIKey: OPUUCOLVBDQWEY-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(OC)=C2)C=C1C(OC)=O
CAS Datenbank: 98081 · 98081-83-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 6-methoxy-2-indolecarboxylate is suitable for use in the production of dyes by Escherichia coli expressing naphthalene dioxygenase (NDO) and toluene dioxygenase (TDO). It is also suitable for use in the production of dyes by Escherichia coli expressing multicomponent phenol hydroxylase (mPH) from Pseudomonas sp. strains KL33 and KL28.