6-메톡시-2-나프틸아세트산

6-Methoxy-2-naphthylacetic acid

HCID 32176CAS 23981-47-7

기본 정보

표준 SMILES: COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
분자식: C13H12O3
평균 분자량: 216.23 g/mol
단동위원소 질량: 216.07864424

개요

(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.

이름 및 식별자

우선 이름: 6-Methoxy-2-naphthylacetic acid
IUPAC: 2-(6-methoxynaphthalen-2-yl)acetic acid
현지명: 6-메톡시-2-나프틸아세트산
영어명: 6-Methoxy-2-naphthylacetic acid
분자식: C13H12O3
분자량: 216.23

이름 및 동의어

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

이름 더 보기

6-메톡시-2-나프틸아세트산6-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 252

물리화학적 성질

녹는점: 170 · 170-172°C
끓는 점: 408.8 · 408.8±20.0 °C(Predicted)
밀도: 1.235 · 1.235
저장 조건: 2 · Sealed in dry,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.35 · 4.35±0.30(Predicted)
물리적 상태: 회백색 고체.
색상: 황백색에서 노란색까지
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

화학적 성질

Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 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
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

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.

공급사50 곳

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추가 설명 · 1건

정의ChEBI: (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.