5-bromo-2-(oxan-4-yloxy)pyridine

• ChemBase ID: 90547
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: n1c(ccc(c1)Br)OC1CCOCC1
• Canonical SMILES: Brc1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C10H12BrNO2/c11-8-1-2-10(12-7-8)14-9-3-5-13-6-4-9/h1-2,7,9H,3-6H2
• InChIKey: ZCTXTBRJCPHMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(oxan-4-yloxy)pyridine
• IUPAC Traditional name: 5-bromo-2-(oxan-4-yloxy)pyridine
• Synonyms: 4-(5-Bromopyridin-2-yloxy)tetrahydro-2H-pyran; 5-Bromo-2-(tetrahydro-2H-pyran-4-yloxy)pyridine 97%; 5-bromo-2-(tetrahydropyran-4-yloxy)pyridine

Database IDs

• CAS Number: 494772-07-5
• MDL Number: MFCD09064985
• PubChem SID: 162077344
• PubChem CID: 21914391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.922282
• LogD (pH = 7.4): 1.9222982
• Log P: 1.9222984
• Molar Refractivity: 56.7761 cm^3
• Polarizability: 22.155846 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%