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

• ChemBase ID: 804907
• Molecular Formular: C8H12BNO3
• Molecular Mass: 180.99678
• Monoisotopic Mass: 181.09102365
• SMILES: B(O)(O)c1nc(ccc1)OC(C)C
• Canonical SMILES: CC(Oc1cccc(n1)B(O)O)C
• InChI: InChI=1S/C8H12BNO3/c1-6(2)13-8-5-3-4-7(10-8)9(11)12/h3-6,11-12H,1-2H3
• InChIKey: VCMWLHPNTJNJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(propan-2-yloxy)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-isopropoxypyridin-2-ylboronic acid
• Synonyms: 6-(ISO-PROPOXY)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.9349384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.226415
• LogD (pH = 7.4): 2.1172838
• Log P: 2.228
• Molar Refractivity: 44.7042 cm^3
• Polarizability: 18.856115 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%