6-メトキシナフタレン-2-酢酸

6-Methoxy-2-naphthylacetic acid

HCID 32176CAS 23981-47-7

基本情報

標準SMILES: COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
分子式: C13H12O3
平均分子量: 216.23 g/mol
単同位体質量: 216.07864424

概要

(6-methoxy-2-naphthyl)acetic acid is a monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a drug metabolite and a xenobiotic metabolite. It is a monocarboxylic acid and a methoxynaphthalene. It is functionally related to a 2-naphthylacetic acid.

名称と識別子

優先名称: 6-Methoxy-2-naphthylacetic acid
IUPAC: 2-(6-methoxynaphthalen-2-yl)acetic acid
現地名: 6-メトキシナフタレン-2-酢酸
英語名: 6-Methoxy-2-naphthylacetic acid
分子式: C13H12O3
分子量: 216.23

名称と別名

23981-47-76-Methoxy-2-naphthylacetic acid6-Methoxy-2-naphthaleneacetic acid(6-methoxy-2-naphthyl)acetic acid6MNA(6-methoxynaphthalen-2-yl)acetic acid2-NAPHTHALENEACETIC ACID, 6-METHOXY-9H7K3YOD7QCHEBI:35628DTXSID701787056-MNA cpdRefChem:104917

名称をさらに表示

6-メトキシ-2-ナフチル酢酸6-メトキシナフタレン-2-酢酸6-メトキシ-2-ナフタレン酢酸6-メトキシ-2-ナフタレン酢酸 (DESMETHYL NAPROXEN)6-MNABRL 10720Desmethyl NaproxeDESMETHYL NAPROXENα-DemethylnaproxenNaproxen Impurity Ialpha-Demethylnaproxen6-metossi-2-naphtilacetico

DTXCID90101196245-967-12-(6-methoxynaphthalen-2-yl)acetic acidNaproxen EP Impurity I6-Methoxynaphthalene-2-acetic acidMFCD000331056-MNAA2-(6-methoxy-2-naphthyl)acetic acid

データベース識別子

CAS: 23981-47-7
PubChem CID: 32176
DTXSID: DTXSID70178705
ChEMBL: CHEMBL1105
ChEBI: CHEBI:35628
UNII: 9H7K3YOD7Q
EC Number: 245-967-1
Nikkaji: J85.502B

物性

構造計算による物性

XLogP: 2.6
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 252

物理化学的性質

融点: 170 · 170-172°C
沸点: 408.8 · 408.8±20.0 °C(Predicted)
比重(密度): 1.235 · 1.235
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 4.35 · 4.35±0.30(Predicted)
外見: オフホワイトの固体。
色: オフホワイトからイエロー
InChI: 1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
SMILES: OC(CC1=CC2=CC=C(OC)C=C2C=C1)=O

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
hs_code: 2916399090
risk_code: 22-36/37/38-37/38-41-50
hazard_code: Xn,Xi,N
safety_code: 26-39-61
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

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補足説明 · 1 件

定義ChEBI: (6-methoxy-2-naphthyl)acetic acid is a monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a drug metabolite and a xenobiotic metabolite. It is a monocarboxylic acid and a methoxynaphthalene. It is functionally related to a 2-naphthylacetic acid.