dimethyl (pyridin-3-yl)boronate

• ChemBase ID: 88657
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: n1cc(ccc1)B(OC)OC
• Canonical SMILES: COB(c1cccnc1)OC
• InChI: InChI=1S/C7H10BNO2/c1-10-8(11-2)7-4-3-5-9-6-7/h3-6H,1-2H3
• InChIKey: WBKLCZDXTGLMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (pyridin-3-yl)boronate
• IUPAC Traditional name: dimethyl pyridin-3-ylboronate
• Synonyms: Pyridine-3-boronic acid dimethyl ester

Database IDs

• MDL Number: MFCD01631228
• PubChem SID: 162075578
• PubChem CID: 2737238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7748201
• LogD (pH = 7.4): 1.7835869
• Log P: 1.7837
• Molar Refractivity: 37.4112 cm^3
• Polarizability: 16.462519 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant