(3-bromo-5-ethoxypyridin-4-yl)boronic acid

• ChemBase ID: 801382
• Molecular Formular: C7H9BBrNO3
• Molecular Mass: 245.86626
• Monoisotopic Mass: 244.98588555
• SMILES: B(O)(O)c1c(cncc1OCC)Br
• Canonical SMILES: CCOc1cncc(c1B(O)O)Br
• InChI: InChI=1S/C7H9BBrNO3/c1-2-13-6-4-10-3-5(9)7(6)8(11)12/h3-4,11-12H,2H2,1H3
• InChIKey: CJCZPDKWWPAPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-ethoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-bromo-5-ethoxypyridin-4-ylboronic acid
• Synonyms: 3-BROMO-5-ETHOXYPYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.9567504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2079824
• LogD (pH = 7.4): 1.1035856
• Log P: 1.2095
• Molar Refractivity: 47.2812 cm^3
• Polarizability: 19.955063 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%