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

• ChemBase ID: 88577
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1cc(ccc1)C(=O)N(C(C)C)C(C)C)(O)O
• Canonical SMILES: CC(N(C(=O)c1cccc(c1)B(O)O)C(C)C)C
• InChI: InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(8-11)14(17)18/h5-10,17-18H,1-4H3
• InChIKey: WNUHFLVEXCGDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[bis(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(diisopropylcarbamoyl)phenylboronic acid
• Synonyms: 3-(N,N-Diisopropylaminocarbonyl)benzeneboronic acid 98%; 3-(DIISOPROPYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850567-40-7
• MDL Number: MFCD06659890
• PubChem SID: 162075503
• PubChem CID: 44119406

CALCULATED PROPERTIES

• Acid pKa: 8.6075535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2947628
• LogD (pH = 7.4): 2.2691104
• Log P: 2.2951
• Molar Refractivity: 67.8101 cm^3
• Polarizability: 27.411907 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%