CAS 879-65-2 Quinoxaline-2-carboxylic acid (HCID 96695)

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Basic information

CAS: 879-65-2
Standard SMILES: O=C(O)c1cnc2ccccc2n1
InChIKey: UPUZGXILYFKSGE-UHFFFAOYSA-N
Molecular formula: C9H6N2O2
Average molar mass: 174.16 g/mol
Monoisotopic mass: 174.04292744

Names & identifiers

Preferred name: Quinoxaline-2-carboxylic acid
IUPAC: quinoxaline-2-carboxylic acid
English name: 2-Quinoxalinecarboxylic acid
Molecular formula: C9H6N2O2
Molecular weight: 174.16

Names & synonyms

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

Show more names

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

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 208 °C · 208 °C (dec.) (lit.)
Boiling point: 355.1 · 355.1±27.0 °C(Predicted)
Density: 1.421 · 1.421±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
pka: 2.91 · 2.91±0.30(Predicted)
form: Powder, Crystals and/or Chunks
color: 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 DataBase Reference: 879 · 879-65-2(CAS DataBase Reference)
FDA UNII: 5 OE8SN42M · M5OE8SN42M
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 6 items

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.