ethyl 3-chloroquinoxaline-2-carboxylate

• ChemBase ID: 51798
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(nc2c(nc1Cl)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C11H9ClN2O2/c1-2-16-11(15)9-10(12)14-8-6-4-3-5-7(8)13-9/h3-6H,2H2,1H3
• InChIKey: YGTZHKWLTOJGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloroquinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloroquinoxaline-2-carboxylate
• Synonyms: 3-Chloroquinoxaline-2-carboxylic acid ethyl ester; ethyl 3-chloroquinoxaline-2-carboxylate

Database IDs

• CAS Number: 49679-45-0
• MDL Number: MFCD09953512
• PubChem SID: 162056561
• PubChem CID: 12283436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6694355
• LogD (pH = 7.4): 2.6694355
• Log P: 2.6694355
• Molar Refractivity: 59.7184 cm^3
• Polarizability: 24.295912 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%; 97+%; 98%