[2-(2-methylpropoxy)pyridin-3-yl]boronic acid

• ChemBase ID: 807167
• Molecular Formular: C9H14BNO3
• Molecular Mass: 195.02336
• Monoisotopic Mass: 195.10667371
• SMILES: B(O)(O)c1c(nccc1)OCC(C)C
• Canonical SMILES: CC(COc1ncccc1B(O)O)C
• InChI: InChI=1S/C9H14BNO3/c1-7(2)6-14-9-8(10(12)13)4-3-5-11-9/h3-5,7,12-13H,6H2,1-2H3
• InChIKey: VMPOWUYMVMJUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylpropoxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-(2-methylpropoxy)pyridin-3-ylboronic acid
• Synonyms: 2-ISOBUTOXYPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1218790-95-4

CALCULATED PROPERTIES

• Acid pKa: 8.06023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9864084
• LogD (pH = 7.4): 1.9022017
• Log P: 1.9877
• Molar Refractivity: 48.9675 cm^3
• Polarizability: 20.690485 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%