{4-[(diethylamino)methyl]phenyl}boronic acid

• ChemBase ID: 91473
• Molecular Formular: C11H18BNO2
• Molecular Mass: 207.07712
• Monoisotopic Mass: 207.14305922
• SMILES: B(c1ccc(cc1)CN(CC)CC)(O)O
• Canonical SMILES: CCN(Cc1ccc(cc1)B(O)O)CC
• InChI: InChI=1S/C11H18BNO2/c1-3-13(4-2)9-10-5-7-11(8-6-10)12(14)15/h5-8,14-15H,3-4,9H2,1-2H3
• InChIKey: WGXUKAGOUGPEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(diethylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(diethylamino)methyl]phenylboronic acid
• Synonyms: [N-(4-Boronobenzyl)-N-ethyl]ethylamine; 4-[(N,N-Diethylamino)methyl]benzeneboronic acid

Database IDs

• CAS Number: 220999-48-4
• MDL Number: MFCD04039019
• PubChem SID: 162078172
• PubChem CID: 4198003

CALCULATED PROPERTIES

• Acid pKa: 8.336493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2114792
• LogD (pH = 7.4): 0.42413092
• Log P: 1.2375543
• Molar Refractivity: 58.6434 cm^3
• Polarizability: 24.274822 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant