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

• ChemBase ID: 306900
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: B(c1ccc(CN(C)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CN(C)C)O
• InChI: InChI=1S/C9H14BNO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6,12-13H,7H2,1-2H3
• InChIKey: LRWRYAVXFZBFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(dimethylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(dimethylamino)methyl]phenylboronic acid
• Synonyms: {4-[(dimethylamino)methyl]phenyl}boronic acid; 4-((DIMETHYLAMINO)METHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 70799-12-1
• MDL Number: MFCD01319001

CALCULATED PROPERTIES

• Acid pKa: 9.002321
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5261134
• LogD (pH = 7.4): 0.25102162
• Log P: 0.9315287
• Molar Refractivity: 49.1462 cm^3
• Polarizability: 20.584913 Å^3
• Polar Surface Area: 43.7 Å^2

PROPERTIES

Product Information

• Purity: 98%