2-[6-(benzyloxy)pyridin-3-yl]-6-ethoxypyrazine

• ChemBase ID: 796283
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1c(nc(cn1)OCC)c1cnc(cc1)OCc1ccccc1
• Canonical SMILES: CCOc1cncc(n1)c1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-2-22-18-12-19-11-16(21-18)15-8-9-17(20-10-15)23-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
• InChIKey: IUAJKMDUJVPYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(benzyloxy)pyridin-3-yl]-6-ethoxypyrazine
• IUPAC Traditional name: 2-[6-(benzyloxy)pyridin-3-yl]-6-ethoxypyrazine
• Synonyms: 2-(6-(Benzyloxy)pyridin-3-yl)-6-ethoxypyrazine

Database IDs

• CAS Number: 1333319-49-5

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3080626
• LogD (pH = 7.4): 3.3081567
• Log P: 3.308158
• Molar Refractivity: 87.2661 cm^3
• Polarizability: 35.08448 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%