3-(Pyridin-4-yl)propanoic acid

HCID 233243CAS 6318-43-0

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Grundinformationen

Standard-SMILES: O=C(O)CCc1ccncc1
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Namen und Bezeichner

Bevorzugter Name: 3-(Pyridin-4-yl)propanoic acid
IUPAC: 3-pyridin-4-ylpropanoic acid
Englischer Name: 3-Pyridin-4-yl-propionic acid
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

3-(pyridin-4-yl)propanoic acidDTXSID70283449RefChem:496094DTXCID40234600675-337-56318-43-03-Pyridin-4-yl-propionic acid4-pyridinepropanoic acid3-(4-pyridyl)propanoic acid3-pyridin-4-ylpropanoic acid4-Pyridinepropionic acid3-(4-Pyridyl)propionic Acid

Weitere Namen anzeigen

CHEMBRDG-BB 40041704?Pyridyl?3?propanoic acid3-(4-pyridinyl)propionic acid3-(4-Pyridyl)propionicacid,97%

MFCD000848463-(4-pyridinyl)propanoic acidNSC-316013-(4-Pyridyl)propionicAcid3-(Pyridin-4-yl)propionic acid4-carboxyethylpyridinePyrid-4-ylpropionic acidD4K7HE4J9Z

Datenbank-Bezeichner

CAS: 6318-43-0
PubChem CID: 233243
DTXSID: DTXSID70283449
UNII: D4K7HE4J9Z
EC Number: 675-337-5
Nikkaji: J870.292F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

Ionization Efficiency · 6 Einträge

Positive

3.65

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Schmelzpunkt: 231 ℃ · 231℃
Siedepunkt: 311.9 · 311.9±17.0 °C(Predicted)
Dichte: 1.193 · 1.193±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
pka: 4.2 · 4.20±0.10(Predicted)
Farbe: White
InChI: 1S/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)
InChIKey: WSXGQYDHJZKQQB-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccncc1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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.；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.