3-methoxyquinoxaline-2-carboxylic acid

• ChemBase ID: 51904
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(nc2c(nc1OC)cccc2)C(=O)O
• Canonical SMILES: COc1nc2ccccc2nc1C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-15-9-8(10(13)14)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H,13,14)
• InChIKey: PENXATVRVKUKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-methoxyquinoxaline-2-carboxylic acid
• Synonyms: 3-Methoxyquinoxaline-2-carboxylic acid

Database IDs

• CAS Number: 55495-69-7
• MDL Number: MFCD16890133
• PubChem SID: 162056667
• PubChem CID: 21491323

CALCULATED PROPERTIES

• Acid pKa: 3.91458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18107955
• LogD (pH = 7.4): -1.4301797
• Log P: 1.7792978
• Molar Refractivity: 51.1113 cm^3
• Polarizability: 20.922525 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%