Quinoxaline-6-carboxylic acid

HCID 674813CAS 6925-00-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc2nccnc2c1
InChIKey: JGQDBVXRYDEWGM-UHFFFAOYSA-N
Molecular formula: C9H6N2O2
Average molar mass: 174.16 g/mol
Monoisotopic mass: 174.04292744

Names & identifiers

Preferred name: Quinoxaline-6-carboxylic acid
IUPAC: quinoxaline-6-carboxylic acid
English name: 6-Quinoxalinecarboxylic acid
Molecular formula: C9H6N2O2
Molecular weight: 174.16

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1
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: 224 · 224-229 °C (dec.)
Boiling point: 355.1 · 355.1±27.0 °C(Predicted)
Density: 1.421 · 1.421±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly, Sonicated)
form: Solid
pka: 3.22 · 3.22±0.30(Predicted)
color: 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 DataBase Reference: 6925 · 6925-00-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

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.