5-bromo-2-[2-(tert-butoxy)ethoxy]-3-methoxypyridine

• ChemBase ID: 54608
• Molecular Formular: C12H18BrNO3
• Molecular Mass: 304.18022
• Monoisotopic Mass: 303.04700544
• SMILES: c1(cnc(c(c1)OC)OCCOC(C)(C)C)Br
• Canonical SMILES: COc1cc(Br)cnc1OCCOC(C)(C)C
• InChI: InChI=1S/C12H18BrNO3/c1-12(2,3)17-6-5-16-11-10(15-4)7-9(13)8-14-11/h7-8H,5-6H2,1-4H3
• InChIKey: MPSRRQWBBJHLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[2-(tert-butoxy)ethoxy]-3-methoxypyridine
• IUPAC Traditional name: 5-bromo-2-[2-(tert-butoxy)ethoxy]-3-methoxypyridine
• Synonyms: 5-Bromo-2-(2-(tert-butoxy)ethoxy)-3-methoxypyridine; 5-Bromo-2-(2-(tert-butoxy)ethoxy)-3-methoxypyridine

Database IDs

• MDL Number: MFCD18803518
• PubChem SID: 162059371
• PubChem CID: 50989222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8104131
• LogD (pH = 7.4): 2.810425
• Log P: 2.810425
• Molar Refractivity: 69.6129 cm^3
• Polarizability: 27.231764 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18BrNO3

DETAILS

Sigma Aldrich - ADE000220

Other Notes
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