{3-[1-(dimethylamino)ethyl]phenyl}boronic acid

• ChemBase ID: 307429
• Molecular Formular: C10H16BNO2
• Molecular Mass: 193.05054
• Monoisotopic Mass: 193.12740916
• SMILES: B(c1cc(C(N(C)C)C)ccc1)(O)O
• Canonical SMILES: CN(C(c1cccc(c1)B(O)O)C)C
• InChI: InChI=1S/C10H16BNO2/c1-8(12(2)3)9-5-4-6-10(7-9)11(13)14/h4-8,13-14H,1-3H3
• InChIKey: MGLNHFNWYLMGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[1-(dimethylamino)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[1-(dimethylamino)ethyl]phenylboronic acid
• Synonyms: {3-[1-(dimethylamino)ethyl]phenyl}boronic acid

Database IDs

• CAS Number: 1287753-36-9
• MDL Number: MFCD08059973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3350184
• LogD (pH = 7.4): 0.3889953
• Log P: 1.2191688
• Molar Refractivity: 53.565 cm^3
• Polarizability: 22.429314 Å^3
• Polar Surface Area: 43.7 Å^2