O-Desmethyl-N-deschlorobenzoyl Indomethacin

HCID 11310252

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Grundinformationen

CAS: 50995-53-4
Standard-SMILES: Cc1[nH]c2ccc(O)cc2c1CC(=O)O
InChIKey: FDADMESSMPJUJC-UHFFFAOYSA-N
Summenformel: C11H11NO3
Durchschnittliche Molmasse: 205,21 g/mol
Monoisotopische Masse: 205,07389321

Überblick

Desmethyldeschlorobenzoyl Indomethacin is a member of indole-3-acetic acids.

Namen und Bezeichner

Bevorzugter Name: O-Desmethyl-N-deschlorobenzoyl Indomethacin
IUPAC: 2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid
Englischer Name: O-Desmethyl-N-deschlorobenzoyl Indomethacin
Summenformel: C11H11NO3
Molmasse: 205.21

Namen und Synonyme

50995-53-4O-Desmethyl-N-deschlorobenzoyl Indomethacin2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic Acid5-Hydroxy-2-methyl-1H-indole-3-acetic AcidUYW56F3GVSUNII-UYW56F3GVS1H-Indole-3-acetic acid, 5-hydroxy-2-methyl-(5-hydroxy-2-methyl-1h-indol-3-yl)acetic acid5-Hydroxy-2-methyl-1H-indole-3-acetic Acid; DMBI;orb1693754SCHEMBL2003333CHEMBL3544533

Weitere Namen anzeigen

Indomethacin Impurity 6Indomethacin Impurity 6-d3

DTXSID00461930CHEBI:193544FDADMESSMPJUJC-UHFFFAOYSA-NDesmethyldeschlorobenzoyl IndomethacinMFCD22057167AKOS022693133HY-W740572PD150524

Datenbank-Bezeichner

CAS: 50995-53-4
PubChem CID: 11310252
DTXSID: DTXSID00461930
ChEMBL: CHEMBL3544533
ChEBI: CHEBI:193544
UNII: UYW56F3GVS
Nikkaji: J939.606C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 73,3 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 256

Physikochemische Eigenschaften

Schmelzpunkt: 181 · 181-184°C
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Light Brown

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenO-Desmethyl-N-deschlorobenzoyl indomethacin is a metabolite of the non-steroidal anti-inflammatory drug (NSAID) and COX inhibitor indomethacin. It is formed from indomethacin in isolated rabbit hepatocytes. O-Desmethyl-N-deschlorobenzoyl indomethacin (600 μM) decreases the viability of HL-60 leukemia cells when cultured with glucose oxidase. It has also been used in the synthesis of prostaglandin D2 (PGD2) receptor antagonists.