Quinoxaline-2-carboxylic acid

HCID 96695

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Grundinformationen

CAS: 879-65-2
Standard-SMILES: O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Summenformel: C9H6N2O2
Durchschnittliche Molmasse: 174,16 g/mol
Monoisotopische Masse: 174,04292744

Namen und Bezeichner

Bevorzugter Name: Quinoxaline-2-carboxylic acid
IUPAC: quinoxaline-2-carboxylic acid
Englischer Name: 2-Quinoxalinecarboxylic acid
Summenformel: C9H6N2O2
Molmasse: 174.16

Namen und Synonyme

2-Quinoxalinecarboxylic acid879-65-2Quinoxaline-2-carboxylic acid2-QCAM5OE8SN42MDTXSID80236688NSC-86873RefChem:178349DTXCID10159179632-974-32-QuinoxalinecarboxylicacidMFCD00012334

Weitere Namen anzeigen

QCA2-Quinoxaline2-QuinoxalinecarAKOS BBS-00005348RARECHEM AM LA 00252-CarboxyquinoxalineRimantadine Impurity 12-QUINOXALINE CAROXYLIC ACID

2-quinoxaline carboxylic acidCHEMBL151797HMS2379P192-Quinoxalinecarboxylic acid, 97%BDBM50518654SMR000068509VU0118494-2F2158-0310

Datenbank-Bezeichner

CAS: 879-65-2
PubChem CID: 96695
DTXSID: DTXSID80236688
ChEMBL: CHEMBL151797
UNII: M5OE8SN42M
EC Number: 632-974-3
Nikkaji: J149.858D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
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: 208 °C · 208 °C (dec.) (lit.)
Siedepunkt: 355.1 · 355.1±27.0 °C(Predicted)
Dichte: 1.421 · 1.421±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
pka: 2.91 · 2.91±0.30(Predicted)
Aggregatzustand: Powder, Crystals and/or Chunks
Farbe: Beige to yellow-green
InChI: 1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
SMILES: OC(=O)c1cnc2ccccc2n1
CAS Datenbank: 879 · 879-65-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.5%): 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 44 reports by companies.；There are 6 notifications provided by 43 of 44 reports by companies with hazard statement code(s).；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.