5-Methoxy-2-methylindol-3-ylessigsure

5-Methoxy-2-methylindole-3-acetic acid

HCID 76151CAS 2882-15-7

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Grundinformationen

Standard-SMILES: COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N
Summenformel: C12H13NO3
Durchschnittliche Molmasse: 219,24 g/mol
Monoisotopische Masse: 219,08954328

Überblick

N-Deschlorobenzoyl indomethacin is a member of indole-3-acetic acids.

Namen und Bezeichner

Bevorzugter Name: 5-Methoxy-2-methylindole-3-acetic acid
IUPAC: 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
Lokaler Name: 5-Methoxy-2-methylindol-3-ylessigsure
Englischer Name: 5-Methoxy-2-methyl-3-indoleacetic acid
Summenformel: C12H13NO3
Molmasse: 219.24

Namen und Synonyme

2882-15-75-methoxy-2-methylindole-3-acetic acid5-Methoxy-methylindoleacetic acidKY9AD0AQM0Deschlorobenzoylindomethacin(des-4-chlorobenzoyl)indomethacinDTXSID00183009RefChem:913496DTXCID601055005-Methoxy-2-methyl-3-indoleacetic acid2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acidN-Deschlorobenzoyl indomethacin

Weitere Namen anzeigen

NSC 970265-MeO,2-Me-IAAVITAS-BB TBB000392TIMTEC-BB SBB003362Indomethacin USP RC AAcemetacin Impurity 3Indomethacin Impurity BIndomethacin Impurity 13Indomethacin EP Impurity B

(5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid5 MIAA1H-Indole-3-acetic acid, 5-methoxy-2-methyl-MFCD00005618Indometacin EP Impurity BDESCHLOROBENZOYL INDOMETHACINNSC-970262-(5-methoxy-2-methylindol-3-yl)acetic acid

Datenbank-Bezeichner

CAS: 2882-15-7
PubChem CID: 76151
DTXSID: DTXSID00183009
ChEMBL: CHEMBL1058
ChEBI: CHEBI:172459
UNII: KY9AD0AQM0
EC Number: 220-734-7
Nikkaji: J306.806D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 62,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 269

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Metabolite of Acemetacin

Physikochemische Eigenschaften

Schmelzpunkt: 161 · 161-163 °C (lit.)
Siedepunkt: 360.05 °C · 360.05°C (rough estimate)
Dichte: 1.1825 · 1.1825 (rough estimate)
Brechungsindex: 1.527 · 1.5270 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: methanol: soluble
pka: 4.22 · 4.22±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to light yellow or light beige
InChI: 1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
InChIKey: TXWGINUZLBAKDF-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]c(C)c(CC(O)=O)c2c1
CAS Datenbank: 2882 · 2882-15-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
hs_code: 29349990
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsKidney

Cellular LocationsExtracellular

Anwendungen · 1 Eintrag

Verwenden5-Methoxy-2-methyl-3-indoleacetic acid was used for quantitative determination of indomethacin and its major impurities in suppository and capsule formulations by HPLC. 5-Methoxy-2-methyl-3-indoleacetic acid was used in a study to develop fast, sensitive and simultaneous determination of metabolites of serotonin using liquid chromatography with mass spectrometric detection.