ethyl 3-chloropyrazine-2-carboxylate

• ChemBase ID: 799289
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(nccn1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nccnc1Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-6(8)10-4-3-9-5/h3-4H,2H2,1H3
• InChIKey: AZNJBCHPEMMGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloropyrazine-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloropyrazine-2-carboxylate
• Synonyms: Ethyl 3-Chloro-pyrazine-2-carboxylate

Database IDs

• CAS Number: 655247-45-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9082581
• LogD (pH = 7.4): 0.9082581
• Log P: 0.9082581
• Molar Refractivity: 44.0122 cm^3
• Polarizability: 16.888279 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%