[3-({[3-(dihydroxyboranyl)phenyl]carbamoyl}amino)phenyl]boronic acid

• ChemBase ID: 87768
• Molecular Formular: C13H14B2N2O5
• Molecular Mass: 299.88266
• Monoisotopic Mass: 300.10888236
• SMILES: B(c1cc(ccc1)NC(=O)Nc1cccc(c1)B(O)O)(O)O
• Canonical SMILES: O=C(Nc1cccc(c1)B(O)O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H14B2N2O5/c18-13(16-11-5-1-3-9(7-11)14(19)20)17-12-6-2-4-10(8-12)15(21)22/h1-8,19-22H,(H2,16,17,18)
• InChIKey: UQUQNYFFKZOTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({[3-(dihydroxyboranyl)phenyl]carbamoyl}amino)phenyl]boronic acid
• IUPAC Traditional name: 3-({[3-(dihydroxyboranyl)phenyl]carbamoyl}amino)phenylboronic acid
• Synonyms: ((Carbonylbis(azanediyl))bis(3,1-phenylene))diboronic acid; 1,3-Bis(3-boronophenyl)urea 98%

Database IDs

• CAS Number: 957060-87-6
• MDL Number: MFCD09027259
• PubChem SID: 162074808
• PubChem CID: 44119184

CALCULATED PROPERTIES

• Acid pKa: 8.373817
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): 2.6915226
• LogD (pH = 7.4): 2.6473932
• Log P: 2.6921
• Molar Refractivity: 75.1438 cm^3
• Polarizability: 30.514769 Å^3
• Polar Surface Area: 122.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%