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

• ChemBase ID: 57537
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: N(C(=O)c1ccccc1B(O)O)(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1B(O)O)C(C)C)C
• InChI: InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-10,17-18H,1-4H3
• InChIKey: QLZAMQCEYYXNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[bis(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-(diisopropylcarbamoyl)phenylboronic acid
• Synonyms: 2-[(Diisopropylamino)carbonyl]benzeneboronic acid; {2-[(Diisopropylamino)carbonyl]phenyl}boronic acid

Database IDs

• CAS Number: 103681-98-7
• MDL Number: MFCD01318990
• PubChem SID: 162062300
• PubChem CID: 403526

CALCULATED PROPERTIES

• Acid pKa: 8.322513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2944505
• LogD (pH = 7.4): 2.246307
• Log P: 2.2951
• Molar Refractivity: 67.8101 cm^3
• Polarizability: 27.414192 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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