[5-(dimethylamino)-2-methylphenyl]boronic acid

• ChemBase ID: 810371
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: B(O)(O)c1c(ccc(c1)N(C)C)C
• Canonical SMILES: CN(c1ccc(c(c1)B(O)O)C)C
• InChI: InChI=1S/C9H14BNO2/c1-7-4-5-8(11(2)3)6-9(7)10(12)13/h4-6,12-13H,1-3H3
• InChIKey: AJBBUAFACTUWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dimethylamino)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 5-(dimethylamino)-2-methylphenylboronic acid
• Synonyms: 5-(DIMETHYLAMINO)-2-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 1106692-23-2

CALCULATED PROPERTIES

• Acid pKa: 8.830538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.349359
• LogD (pH = 7.4): 2.3553703
• Log P: 2.3714
• Molar Refractivity: 50.0733 cm^3
• Polarizability: 20.118647 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%