3-(benzyloxy)-2-[2-(benzyloxy)ethoxy]pyridine

• ChemBase ID: 50546
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1cnc(c(c1)OCc1ccccc1)OCCOCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCCOc1ncccc1OCc1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-3-8-18(9-4-1)16-23-14-15-24-21-20(12-7-13-22-21)25-17-19-10-5-2-6-11-19/h1-13H,14-17H2
• InChIKey: PQHDJULJWZNDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-[2-(benzyloxy)ethoxy]pyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-[2-(benzyloxy)ethoxy]pyridine
• Synonyms: 3-(Benzyloxy)-2-(2-(benzyloxy)ethoxy)pyridine, tech grade; 3-(Benzyloxy)-2-(2-(benzyloxy)ethoxy)pyridine; 3-(Benzyloxy)-2-(2-(benzyloxy)ethoxy)pyridine, tech grade

Database IDs

• CAS Number: 156840-57-2
• MDL Number: MFCD13176640
• PubChem SID: 162055309
• PubChem CID: 11078186

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4359746
• LogD (pH = 7.4): 4.4366503
• Log P: 4.4366593
• Molar Refractivity: 97.4097 cm^3
• Polarizability: 38.036255 Å^3
• Polar Surface Area: 40.58 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech
• Empirical Formula (Hill Notation): C21H21NO3

DETAILS

Sigma Aldrich - ADE000731

Other Notes
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