[2-(dimethylamino)phenyl]boronic acid

• ChemBase ID: 306921
• Molecular Formular: C8H12BNO2
• Molecular Mass: 164.99738
• Monoisotopic Mass: 165.09610903
• SMILES: c1(B(O)O)c(N(C)C)cccc1
• Canonical SMILES: CN(c1ccccc1B(O)O)C
• InChI: InChI=1S/C8H12BNO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6,11-12H,1-2H3
• InChIKey: NLTUDNKQUJVGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)phenyl]boronic acid
• IUPAC Traditional name: 2-(dimethylamino)phenylboronic acid
• Synonyms: [2-(dimethylamino)phenyl]boronic acid; 2-(DIMETHYLAMINE)PHENYLBORONIC ACID

Database IDs

• CAS Number: 89291-23-6
• MDL Number: MFCD01318997

CALCULATED PROPERTIES

• Acid pKa: 8.824394
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9034774
• LogD (pH = 7.4): 1.8882332
• Log P: 1.9042
• Molar Refractivity: 45.0321 cm^3
• Polarizability: 18.354742 Å^3
• Polar Surface Area: 43.7 Å^2

PROPERTIES

Product Information

• Purity: 98%