{4-[1-(dimethylamino)ethyl]phenyl}boronic acid

• ChemBase ID: 307233
• Molecular Formular: C10H16BNO2
• Molecular Mass: 193.05054
• Monoisotopic Mass: 193.12740916
• SMILES: B(c1ccc(C(N(C)C)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(N(C)C)C)O
• InChI: InChI=1S/C10H16BNO2/c1-8(12(2)3)9-4-6-10(7-5-9)11(13)14/h4-8,13-14H,1-3H3
• InChIKey: JOQIQQHUDZSBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(dimethylamino)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(dimethylamino)ethyl]phenylboronic acid
• Synonyms: {4-[1-(dimethylamino)ethyl]phenyl}boronic acid

Database IDs

• CAS Number: 1142944-79-3
• MDL Number: MFCD08059894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.329064
• LogD (pH = 7.4): 0.39885098
• Log P: 1.2419882
• Molar Refractivity: 53.565 cm^3
• Polarizability: 22.429258 Å^3
• Polar Surface Area: 43.7 Å^2