{3-[(dimethylamino)methyl]phenyl}boronic acid

• ChemBase ID: 288836
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: OB(c1cccc(CN(C)C)c1)O
• Canonical SMILES: CN(Cc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H14BNO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6,12-13H,7H2,1-2H3
• InChIKey: OFYQEYPITRRCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(dimethylamino)methyl]phenylboronic acid
• Synonyms: 3-((Dimethylamino)methyl)phenylboronic acid

Database IDs

• CAS Number: 819849-22-4
• PubChem SID: 180674367
• PubChem CID: 20672259

CALCULATED PROPERTIES

• Acid pKa: 9.007545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5337704
• LogD (pH = 7.4): 0.24054751
• Log P: 0.91281635
• Molar Refractivity: 49.1462 cm^3
• Polarizability: 20.584963 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%