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

• ChemBase ID: 10034
• Molecular Formular: C9H14BNO2
• Molecular Mass: 179.02396
• Monoisotopic Mass: 179.11175909
• SMILES: c1ccc(c(c1)B(O)O)CN(C)C
• Canonical SMILES: CN(Cc1ccccc1B(O)O)C
• InChI: InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
• InChIKey: VUDCTLOJEPCNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[(dimethylamino)methyl]phenylboronic acid
• Synonyms: 2-[(Dimethylamino)methyl]benzeneboronic acid; (2-((Dimethylamino)methyl)phenyl)boronic acid; 2-(N,N-DIMETHYLAMINOMETHYL)PHENYLBORONIC ACID; 2-(N,N-Dimethylaminomethyl)phenyl-boronic acid

Database IDs

• CAS Number: 85107-53-5
• MDL Number: MFCD01318999
• PubChem SID: 160973341
• PubChem CID: 2734345

CALCULATED PROPERTIES

• Acid pKa: 8.736994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7799846
• LogD (pH = 7.4): 0.94046044
• Log P: 1.2124888
• Molar Refractivity: 49.1462 cm^3
• Polarizability: 20.58529 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%