2-ethoxy-6-(6-methoxy-5-nitropyridin-3-yl)pyrazine

• ChemBase ID: 797378
• Molecular Formular: C12H12N4O4
• Molecular Mass: 276.24808
• Monoisotopic Mass: 276.08585488
• SMILES: c1c(nc(cn1)c1cnc(c(c1)[N+](=O)[O-])OC)OCC
• Canonical SMILES: CCOc1cncc(n1)c1cnc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C12H12N4O4/c1-3-20-11-7-13-6-9(15-11)8-4-10(16(17)18)12(19-2)14-5-8/h4-7H,3H2,1-2H3
• InChIKey: FCBSTJHQELQCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-(6-methoxy-5-nitropyridin-3-yl)pyrazine
• IUPAC Traditional name: 2-ethoxy-6-(6-methoxy-5-nitropyridin-3-yl)pyrazine
• Synonyms: 2-Ethoxy-6-(6-Methoxy-5-nitropyridin-3-yl)pyrazine

Database IDs

• CAS Number: 1356110-44-5

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5236675
• LogD (pH = 7.4): 1.5236689
• Log P: 1.5236689
• Molar Refractivity: 68.974 cm^3
• Polarizability: 27.390327 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%