[3-(diethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88091
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1cc(ccc1)C(=O)N(CC)CC)(O)O
• Canonical SMILES: CCN(C(=O)c1cccc(c1)B(O)O)CC
• InChI: InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
• InChIKey: DDHUSSNOKNYLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(diethylcarbamoyl)phenylboronic acid
• Synonyms: N,N-Diethyl 3-boronobenzamide; 3-(Diethylcarbamoyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 237413-05-7
• MDL Number: MFCD04115684
• PubChem SID: 162075131
• PubChem CID: 3723673

CALCULATED PROPERTIES

• Acid pKa: 8.607851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4685627
• LogD (pH = 7.4): 1.4429276
• Log P: 1.4689
• Molar Refractivity: 58.9725 cm^3
• Polarizability: 23.732342 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C

Safety Information

• Storage Warning: Irritant/Keep Cold