CAS 50995-53-4 O-Desmethyl-N-deschlorobenzoyl Indomethacin (HCID 11310252)

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基本情報

CAS: 50995-53-4
標準SMILES: Cc1[nH]c2ccc(O)cc2c1CC(=O)O
InChIKey: FDADMESSMPJUJC-UHFFFAOYSA-N
分子式: C11H11NO3
平均分子量: 205.21 g/mol
単同位体質量: 205.07389321

概要

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

名称と識別子

優先名称: O-Desmethyl-N-deschlorobenzoyl Indomethacin
IUPAC: 2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid
英語名: O-Desmethyl-N-deschlorobenzoyl Indomethacin
分子式: C11H11NO3
分子量: 205.21

名称と別名

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

名称をさらに表示

Indomethacin Impurity 6Indomethacin Impurity 6-d3

DTXSID00461930CHEBI:193544FDADMESSMPJUJC-UHFFFAOYSA-NDesmethyldeschlorobenzoyl IndomethacinMFCD22057167AKOS022693133HY-W740572PD150524

データベース識別子

CAS: 50995-53-4
PubChem CID: 11310252
DTXSID: DTXSID00461930
ChEMBL: CHEMBL3544533
ChEBI: CHEBI:193544
UNII

物性

構造計算による物性

XLogP: 1.6
極性表面積: 73.3 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 256

物理化学的性質

融点: 181 · 181-184°C
貯蔵温度: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
色: ライト・ブラウン

化学的性質

化学的特性Light Brown Solid

化学と産業

応用分野 · 1 件

使用O-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.