3-bromo-5-(oxan-4-yloxy)pyridine

• ChemBase ID: 797653
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: n1cc(cc(c1)OC1CCOCC1)Br
• Canonical SMILES: Brc1cncc(c1)OC1CCOCC1
• InChI: InChI=1S/C10H12BrNO2/c11-8-5-10(7-12-6-8)14-9-1-3-13-4-2-9/h5-7,9H,1-4H2
• InChIKey: CUKMIVLQESOXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(oxan-4-yloxy)pyridine
• IUPAC Traditional name: 3-bromo-5-(oxan-4-yloxy)pyridine
• Synonyms: 3-BroMo-5-((tetrahydro-2H-pyran-4-yl)oxy)pyridine

Database IDs

• CAS Number: 422557-23-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.326416
• LogD (pH = 7.4): 1.3278229
• Log P: 1.3278408
• Molar Refractivity: 56.4626 cm^3
• Polarizability: 22.153408 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%