[2-(propan-2-yloxy)pyridin-4-yl]boronic acid

• ChemBase ID: 807247
• Molecular Formular: C8H12BNO3
• Molecular Mass: 180.99678
• Monoisotopic Mass: 181.09102365
• SMILES: B(O)(O)c1cc(ncc1)OC(C)C
• Canonical SMILES: OB(c1ccnc(c1)OC(C)C)O
• InChI: InChI=1S/C8H12BNO3/c1-6(2)13-8-5-7(9(11)12)3-4-10-8/h3-6,11-12H,1-2H3
• InChIKey: KXFOVGZGIPWHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-isopropoxypyridin-4-ylboronic acid
• Synonyms: 2-(ISOPROPOXY)PYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.457453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5289199
• LogD (pH = 7.4): 1.4931164
• Log P: 1.5294
• Molar Refractivity: 44.3907 cm^3
• Polarizability: 18.85251 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%