3-(benzyloxy)-2-(tert-butoxy)pyridine

• ChemBase ID: 248123
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(OC(C)(C)C)ncccc1OCc1ccccc1
• Canonical SMILES: CC(Oc1ncccc1OCc1ccccc1)(C)C
• InChI: InChI=1S/C16H19NO2/c1-16(2,3)19-15-14(10-7-11-17-15)18-12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3
• InChIKey: NSBOQXDZZXKPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-(tert-butoxy)pyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-(tert-butoxy)pyridine
• Synonyms: 3-(benzyloxy)-2-(tert-butoxy)pyridine

Database IDs

• PubChem SID: 164304033
• PubChem CID: 71758394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.812496
• LogD (pH = 7.4): 3.8131132
• Log P: 3.813121
• Molar Refractivity: 75.5592 cm^3
• Polarizability: 29.59402 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.518

Product Information

• Purity: 95%