(2-{[bis(propan-2-yl)amino]methyl}phenyl)boronic acid

• ChemBase ID: 291097
• Molecular Formular: C13H22BNO2
• Molecular Mass: 235.13028
• Monoisotopic Mass: 235.17435935
• SMILES: CC(N(Cc1ccccc1B(O)O)C(C)C)C
• Canonical SMILES: CC(N(C(C)C)Cc1ccccc1B(O)O)C
• InChI: InChI=1S/C13H22BNO2/c1-10(2)15(11(3)4)9-12-7-5-6-8-13(12)14(16)17/h5-8,10-11,16-17H,9H2,1-4H3
• InChIKey: OZJANVKXMUYIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[bis(propan-2-yl)amino]methyl}phenyl)boronic acid
• IUPAC Traditional name: 2-[(diisopropylamino)methyl]phenylboronic acid
• Synonyms: (2-((Diisopropylamino)methyl)phenyl)boronic acid

Database IDs

• CAS Number: 95753-26-7
• MDL Number: MFCD06409948
• PubChem SID: 180676628
• PubChem CID: 11481738

CALCULATED PROPERTIES

• Acid pKa: 8.148017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22763969
• LogD (pH = 7.4): 1.4626442
• Log P: 2.104811
• Molar Refractivity: 67.481 cm^3
• Polarizability: 27.966158 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%