quinoxaline-2-carboxylic acid

• ChemBase ID: 53172
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1ccc2c(c1)ncc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(n1)cccc2
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2-carboxylic acid
• IUPAC Traditional name: quinoxaline-2-carboxylic acid
• Synonyms: Quinoxaline-2-carboxylic acid; 2-quinoxalinecarboxylic acid; 2-Carboxyquinoxaline; 2-Quinoxalinecarboxylic acid; 2-喹喔啉羧酸

Database IDs

• CAS Number: 879-65-2
• MDL Number: MFCD00012334
• PubChem SID: 24857655; 162057935
• PubChem CID: 96695

CALCULATED PROPERTIES

• Acid pKa: 3.5419126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62359005
• LogD (pH = 7.4): -2.0247123
• Log P: 1.3425117
• Molar Refractivity: 44.3346 cm^3
• Polarizability: 18.388985 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C; 208 °C (dec.)(lit.); 208(dec.)°C
• Partition Coefficient: 0.92053
• Hydrophobicity(logP): 1.914

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

Sigma Aldrich - 293407

Packaging
500 mg in glass bottle