[4-(diethylamino)phenyl]boronic acid

• ChemBase ID: 810327
• Molecular Formular: C10H16BNO2
• Molecular Mass: 193.05054
• Monoisotopic Mass: 193.12740916
• SMILES: B(O)(O)c1ccc(cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)B(O)O)CC
• InChI: InChI=1S/C10H16BNO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
• InChIKey: JEVVHTYCMAMSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(diethylamino)phenyl]boronic acid
• IUPAC Traditional name: 4-(diethylamino)phenylboronic acid
• Synonyms: 4-(DIETHYLAMINO)PHENYLBORONIC ACID

Database IDs

• CAS Number: 91011-76-6

CALCULATED PROPERTIES

• Acid pKa: 9.086314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5718694
• LogD (pH = 7.4): 2.580167
• Log P: 2.5892
• Molar Refractivity: 54.5293 cm^3
• Polarizability: 22.039444 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%