ethyl 2-(5-methylpyrazin-2-yl)acetate

• ChemBase ID: 814429
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O(C(=O)Cc1cnc(cn1)C)CC
• Canonical SMILES: CCOC(=O)Cc1cnc(cn1)C
• InChI: InChI=1S/C9H12N2O2/c1-3-13-9(12)4-8-6-10-7(2)5-11-8/h5-6H,3-4H2,1-2H3
• InChIKey: FYBKCOZBFIDANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-methylpyrazin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-methylpyrazin-2-yl)acetate
• Synonyms: ethyl 2-(5-methylpyrazin-2-yl)acetate

Database IDs

• CAS Number: 431071-65-7

CALCULATED PROPERTIES

• Acid pKa: 19.787863
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19555461
• LogD (pH = 7.4): 0.19557154
• Log P: 0.19557175
• Molar Refractivity: 46.789 cm^3
• Polarizability: 18.451506 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%