(5-amino-6-ethoxypyridin-3-yl)boronic acid

• ChemBase ID: 807233
• Molecular Formular: C7H11BN2O3
• Molecular Mass: 181.98484
• Monoisotopic Mass: 182.08627262
• SMILES: B(O)(O)c1cnc(c(c1)N)OCC
• Canonical SMILES: CCOc1ncc(cc1N)B(O)O
• InChI: InChI=1S/C7H11BN2O3/c1-2-13-7-6(9)3-5(4-10-7)8(11)12/h3-4,11-12H,2,9H2,1H3
• InChIKey: XVFQCTDBDVMTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-6-ethoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-amino-6-ethoxypyridin-3-ylboronic acid
• Synonyms: 5-AMINO-6-ETHOXYPYRIDINE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.553975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33256876
• LogD (pH = 7.4): 0.30380777
• Log P: 0.3331
• Molar Refractivity: 44.6723 cm^3
• Polarizability: 18.176003 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%