2,6-Dimethoxypyridine-3-carboxylic acid

HCID 853178CAS 16727-43-8

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)c(OC)n1
InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N
Summenformel: C8H9NO4
Durchschnittliche Molmasse: 183,16 g/mol
Monoisotopische Masse: 183,05315777

Namen und Bezeichner

Bevorzugter Name: 2,6-Dimethoxypyridine-3-carboxylic acid
IUPAC: 2,6-dimethoxypyridine-3-carboxylic acid
Englischer Name: 2,6-Dimethoxypyridine-3-carboxylic acid
Summenformel: C8H9NO4
Molmasse: 183.16

Namen und Synonyme

2,6-Dimethoxypyridine-3-carboxylic acid16727-43-82,6-Dimethoxynicotinic acidDTXSID10357411RefChem:445635DTXCID80308470605-471-1MFCD000755823-PYRIDINECARBOXYLIC ACID, 2,6-DIMETHOXY-2,6-Dimethoxy-nicotinic acid2,6-DimethoxynicotinicacidOprea1_518070

Weitere Namen anzeigen

Albb-0062212,6-Dimethoxypyridine-3-carboxylic2,6-Dimethoxypyridine-3-carboxylicaci2,6-Dimethoxypyridine-3-carboxylic acid 99%2,6-Dimethoxypyridine-3-carboxylic acid ISO 9001：2015 REACH

SCHEMBL198490MLS000779169CHEMBL1388059DTXSID1035SCHEMBL29859234SDJQZCSCHUIITF-UHFFFAOYSA-NHMS2744D19STK503770

Datenbank-Bezeichner

CAS: 16727-43-8
PubChem CID: 853178
DTXSID: DTXSID10357411
ChEMBL: CHEMBL1388059
EC Number: 605-471-1
Nikkaji: J1.814.788B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 68,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 185

Experimentelle und physikochemische Eigenschaften

Solubility>27.5 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-144 °C (lit.)
Siedepunkt: 293.1 · 293.1±35.0 °C(Predicted)
Dichte: 1.279 · 1.279±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 3.63 · 3.63±0.10(Predicted)
Farbe: White to pale yellow
InChI: 1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey: SDJQZCSCHUIITF-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(OC)n1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,6-Dimethoxypyridine-3-carboxylic acid (2,6-dimethoxynicotinic acid, DMPH) may be used in the preparation of novel benzothiazolo naphthyridone carboxylic acid derivatives. It may be used in the preparation of following complexes, via reaction with different precursors [Ti(η5-C5H5)2Cl2], [Ti(η5-C5H4Me)2Cl2], [Ti(η5-C5H4SiMe3)(η5-C5H5)Cl2], [Ti(η5-C5Me5)Cl3], SnMe3Cl and GatBu3:[Ti(η5-C5H5)2(DMP-κO)2][Ti(η5-C5H4Me)2(DMP-κO)2] [Ti(η5-C5H4SiMe3)(η5-C5H5)(DMP-κO)2[Ti(η5-C5Me5)(DMP-κ2O,O′)3] [SnMe3(μ-DMP-κO:κO′)]∞[GatBu2(μ-DMP-κO:κO′)]2