Quinoxaline-6-carboxylic acid

HCID 674813CAS 6925-00-4

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc2nccnc2c1
InChIKey: JGQDBVXRYDEWGM-UHFFFAOYSA-N
Summenformel: C9H6N2O2
Durchschnittliche Molmasse: 174,16 g/mol
Monoisotopische Masse: 174,04292744

Namen und Bezeichner

Bevorzugter Name: Quinoxaline-6-carboxylic acid
IUPAC: quinoxaline-6-carboxylic acid
Englischer Name: 6-Quinoxalinecarboxylic acid
Summenformel: C9H6N2O2
Molmasse: 174.16

Namen und Synonyme

Quinoxaline-6-carboxylic acid6925-00-4DTXSID20350155RefChem:378914DTXCID40301225623-529-46-Quinoxalinecarboxylic acidMFCD01365834CS-D1100AKOS000268250SDCCGMLS-0065958.P001SY004481

Weitere Namen anzeigen

B3299AKOS BBS-00000436AKOS BBS-00001971TIMTEC-BB SBB000185RARECHEM AM LA 0027IFLAB-BB F1716-05206-quinoxalinecarboxylateCHINOXALIN-6-CARBONSAEUREQUINOXALINE-6-CARBOXYLATE

EN300-17566VU0421326-2AB01324454-0211X-0826Quinoxaline-6-carboxylic Acid;Z56957505AM804237FT-0621314

Datenbank-Bezeichner

CAS: 6925-00-4
PubChem CID: 674813
DTXSID: DTXSID20350155
EC Number: 623-529-4
Nikkaji: J3.483.808I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 63,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 224 · 224-229 °C (dec.)
Siedepunkt: 355.1 · 355.1±27.0 °C(Predicted)
Dichte: 1.421 · 1.421±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Sonicated)
Aggregatzustand: Solid
pka: 3.22 · 3.22±0.30(Predicted)
Farbe: Light Brown to Dark Brown
InChI: InChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,(H,12,13)
InChIKey: JGQDBVXRYDEWGM-UHFFFAOYSA-N
SMILES: N1C2C(=CC(C(O)=O)=CC=2)N=CC=1
CAS Datenbank: 6925 · 6925-00-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.；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.