5-Methoxynicotinic acid

HCID 4738390

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 20826-03-3
Standard-SMILES: COc1cncc(C(=O)O)c1
InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259309

Namen und Bezeichner

Bevorzugter Name: 5-Methoxynicotinic acid
IUPAC: 5-methoxypyridine-3-carboxylic acid
Englischer Name: 5-Methoxy-nicotinic acid
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

5-Methoxynicotinic acid20826-03-3RefChem:103072685-749-75-methoxypyridine-3-carboxylic Acid5-Methoxy-nicotinic acid3-PYRIDINECARBOXYLIC ACID, 5-METHOXY-MFCD01603648CHEMBL3617321DTXSID101313471SY1012445-Methoxypyridine-3-carboxylic acid, 97%

Weitere Namen anzeigen

5-methoxypyridine-3-carboxylicaci3-Methoxypyridine-5-carboxylic acid3-Methoxy-5-pyridinecarboxylic acid5-Methoxypyridine-3-carboxylic acid, 3-Carboxy-5-methoxypyridine

5-Methoxynicotinicacid5-MethoxAM20070161FT-0678833SCHEMBL186386SCHEMBL12015257SCHEMBL30240892BDBM50122017

Datenbank-Bezeichner

CAS: 20826-03-3
PubChem CID: 4738390
DTXSID: DTXSID101313471
ChEMBL: CHEMBL3617321
EC Number: 685-749-7
Nikkaji: J3.464.299K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 59,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-131°C
Siedepunkt: 330.9 · 330.9±22.0 °C(Predicted)
Dichte: 1.284 · 1.284±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 2.08 · 2.08±0.10(Predicted)
Aggregatzustand: solid
Farbe: Off-white to light grey
InChI: 1S/C7H7NO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4H,1H3,(H,9,10)
InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N
SMILES: COc1cncc(c1)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.