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

• ChemBase ID: 810350
• Molecular Formular: C11H18BNO2
• Molecular Mass: 207.07712
• Monoisotopic Mass: 207.14305922
• SMILES: B(O)(O)c1c(cccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1ccccc1B(O)O)CC
• InChI: InChI=1S/C11H18BNO2/c1-3-13(4-2)9-10-7-5-6-8-11(10)12(14)15/h5-8,14-15H,3-4,9H2,1-2H3
• InChIKey: NPPVXMWYGYZPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(diethylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[(diethylamino)methyl]phenylboronic acid
• Synonyms: 2-((DIETHYLAMINO)METHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 95753-24-5

CALCULATED PROPERTIES

• Acid pKa: 7.991666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6085205
• LogD (pH = 7.4): 1.1471488
• Log P: 1.53732
• Molar Refractivity: 58.6434 cm^3
• Polarizability: 24.275204 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%