ethyl 2-(3-chloropyrazin-2-yl)acetate

• ChemBase ID: 801175
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: O(C(=O)Cc1c(nccn1)Cl)CC
• Canonical SMILES: CCOC(=O)Cc1nccnc1Cl
• InChI: InChI=1S/C8H9ClN2O2/c1-2-13-7(12)5-6-8(9)11-4-3-10-6/h3-4H,2,5H2,1H3
• InChIKey: NIARWAKHCDJUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chloropyrazin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-chloropyrazin-2-yl)acetate
• Synonyms: ETHYL (3-CHLOROPYRAZIN-2-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 18.62115
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8884233
• LogD (pH = 7.4): 0.88842344
• Log P: 0.88842344
• Molar Refractivity: 48.0636 cm^3
• Polarizability: 18.706326 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%