3-ethoxyquinoxaline-2-carboxylic acid

• ChemBase ID: 53428
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nc2c(nc1OCC)cccc2)C(=O)O
• Canonical SMILES: CCOc1nc2ccccc2nc1C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-2-16-10-9(11(14)15)12-7-5-3-4-6-8(7)13-10/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: NEBLBCLYWNCQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxyquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-ethoxyquinoxaline-2-carboxylic acid
• Synonyms: 3-Ethoxyquinoxaline-2-carboxylic acid

Database IDs

• CAS Number: 159782-18-0
• MDL Number: MFCD17167317
• PubChem SID: 162058191
• PubChem CID: 22917140

CALCULATED PROPERTIES

• Acid pKa: 3.9120545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53552204
• LogD (pH = 7.4): -1.0746508
• Log P: 2.1361058
• Molar Refractivity: 55.8599 cm^3
• Polarizability: 22.759743 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%