5-bromo-2-(tert-butoxy)pyridine

• ChemBase ID: 239061
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: n1c(OC(C)(C)C)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)OC(C)(C)C
• InChI: InChI=1S/C9H12BrNO/c1-9(2,3)12-8-5-4-7(10)6-11-8/h4-6H,1-3H3
• InChIKey: RJSAAFGYJWKOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(tert-butoxy)pyridine
• IUPAC Traditional name: 5-bromo-2-(tert-butoxy)pyridine
• Synonyms: 5-bromo-2-(tert-butoxy)pyridine

Database IDs

• MDL Number: MFCD08689444
• PubChem SID: 164294971
• PubChem CID: 12191401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0150564
• LogD (pH = 7.4): 3.0150716
• Log P: 3.0150719
• Molar Refractivity: 52.1062 cm^3
• Polarizability: 20.277979 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.606

Product Information

• Purity: 95%