5-Hydroxy-4-methoxy-2-nitrobenzoic acid

HCID 13915669

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Grundinformationen

CAS: 31839-20-0
Standard-SMILES: COc1cc([N+](=O)[O-])c(C(=O)O)cc1O
InChIKey: VAFJDIUJDDCMHN-UHFFFAOYSA-N
Summenformel: C8H7NO6
Durchschnittliche Molmasse: 213,14 g/mol
Monoisotopische Masse: 213,02733694

Namen und Bezeichner

Bevorzugter Name: 5-Hydroxy-4-methoxy-2-nitrobenzoic acid
IUPAC: 5-hydroxy-4-methoxy-2-nitrobenzoic acid
Englischer Name: 5-Hydroxy-4-methoxy-2-nitrobenzoic acid
Summenformel: C8H7NO6
Molmasse: 213.14

Namen und Synonyme

5-hydroxy-4-methoxy-2-nitrobenzoic acid31839-20-0DTXSID50552448RefChem:303417DTXCID30503231MFCD106669415-Hydroxy-4-methoxy-2-nitro-benzoic acidSCHEMBL215923AKOS015856257AF-0707PB425303-hydroxy-4-methoxy-6-nitrobenzoic acid

Weitere Namen anzeigen

600gp-Anisic acid, 5-hydroxy-2-nitro- (8CI)5-Carboxy-2-methoxy-4-nitrophenol, 4-Carboxy-2-hydroxy-5-nitroanisole

SY034477EN300-33663Z359327188Benzoic acid, 5-hydroxy-4-methoxy-2-nitro-5-hydroxy-4-methoxy-2-nitrobenzoicacidFT-06828445-Hydroxy-4-methoxy-2-nitrobenzoic acid 95+%SCHEMBL29465792

Datenbank-Bezeichner

CAS: 31839-20-0
PubChem CID: 13915669
DTXSID: DTXSID50552448

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 113 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 262

Physikochemische Eigenschaften

Schmelzpunkt: 181 °C · 181 °C (decomp)
Siedepunkt: 456.1 · 456.1±45.0 °C(Predicted)
Dichte: 1.564 · 1.564±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 2.34 · 2.34±0.25(Predicted)
InChI: InChI=1S/C8H7NO6/c1-15-7-3-5(9(13)14)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKey: VAFJDIUJDDCMHN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(O)=C(OC)C=C1[N+]([O-])=O

Sicherheit und Regulatorisches

Sicherheitsdaten

hs_code: 2918290090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-Hydroxy-4-methoxy-2-nitrobenzoic acid is an important organic synthetic reagent or pharmaceutical intermediate, which can be used in the preparation of anticancer drug Gefitinib intermediate and targeted drug AZD3759 intermediate. It is also an antioxidant synthesised from alpha tocopherol. It has the effect of scavenging hydroxyl radicals and reactive oxygen species.5-Hydroxy-4-methoxy-2-nitrobenzoic acid is used as an antioxidant in food and cosmetics. The compound also reacts with linoleic acid to form phenolic products with antioxidant activity.

Verwenden5-Hydroxy-4-methoxy-2-nitrobenzoic Acid is used in the preparation of 6,7-dialkoxybiaryl-based inhibitors for phosphodiesterase 10 A (PDE10A).