6-Methoxynaphthalin-2-essigsure

6-Methoxy-2-naphthylacetic acid

HCID 32176CAS 23981-47-7

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Grundinformationen

Standard-SMILES: COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
Summenformel: C13H12O3
Durchschnittliche Molmasse: 216,23 g/mol
Monoisotopische Masse: 216,07864424

Überblick

(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.

Namen und Bezeichner

Bevorzugter Name: 6-Methoxy-2-naphthylacetic acid
IUPAC: 2-(6-methoxynaphthalen-2-yl)acetic acid
Lokaler Name: 6-Methoxynaphthalin-2-essigsure
Englischer Name: 6-Methoxy-2-naphthylacetic acid
Summenformel: C13H12O3
Molmasse: 216.23

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 252

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-172°C
Siedepunkt: 408.8 · 408.8±20.0 °C(Predicted)
Dichte: 1.235 · 1.235
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 4.35 · 4.35±0.30(Predicted)
Aggregatzustand: Off-white solid.
Farbe: Off-White to Yellow
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

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
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

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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Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: (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.