2-Acetamidopyridine-4-carboxylic acid

HCID 3774466CAS 54221-95-3

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Grundinformationen

Standard-SMILES: CC(=O)Nc1cc(C(=O)O)ccn1
InChIKey: VNQIEKXUBYBTPS-UHFFFAOYSA-N
Summenformel: C8H8N2O3
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,05349212

Namen und Bezeichner

Bevorzugter Name: 2-Acetamidopyridine-4-carboxylic acid
IUPAC: 2-acetamidopyridine-4-carboxylic acid
Englischer Name: 2-Acetylamino-isonicotinic acid
Summenformel: C8H8N2O3
Molmasse: 180.16

Namen und Synonyme

54221-95-32-acetamidopyridine-4-carboxylic acid2-(acetylamino)isonicotinic acidDTXSID10396249RefChem:462778DTXCID40347108867-446-32-Acetylaminoisonicotinic acid2-Acetylamino-isonicotinic acid2-Acetamidoisonicotinic acidMFCD002337134-PYRIDINECARBOXYLIC ACID, 2-(ACETYLAMINO)-

Weitere Namen anzeigen

Zinc025598872-Acetylaminoisonicotinicaci2-acetamido-4-pyridinecarboxylate2-(Acetylamino)isonicotinicacid97%2-(Acetylamino)isonicotinic acid 97%2-Acetamidopyridin-4-carboxylic acid2-Acetamido-4-pyridinecarboxylic acid

2-(acetylamino)pyridine-4-carboxylic acid2-AcetylaMino-isonic acidAH-011/25003861SCHEMBL2567504-Carboxy-2-acetylaminopyridineVNQIEKXUBYBTPS-UHFFFAOYSA-NECA22195SBB085526

Datenbank-Bezeichner

CAS: 54221-95-3
PubChem CID: 3774466
DTXSID: DTXSID10396249
EC Number: 867-446-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 79,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 286 · 286-290
Siedepunkt: 585.3 · 585.3±35.0 °C(Predicted)
Dichte: 1.404 · 1.404±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Solid
pka: 1.74 · 1.74±0.10(Predicted)
InChI: 1S/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11)
InChIKey: VNQIEKXUBYBTPS-UHFFFAOYSA-N
SMILES: CC(=O)Nc1cc(ccn1)C(O)=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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.