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

• ChemBase ID: 812625
• Molecular Formular: C11H16BNO4
• Molecular Mass: 237.06004
• Monoisotopic Mass: 237.1172384
• SMILES: B(O)(O)c1cc(ccc1)NC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C11H16BNO4/c1-2-3-7-17-11(14)13-10-6-4-5-9(8-10)12(15)16/h4-6,8,15-16H,2-3,7H2,1H3,(H,13,14)
• InChIKey: XESUEUMDUBPYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(butoxycarbonyl)amino]phenyl}boronic acid
• IUPAC Traditional name: 3-[(butoxycarbonyl)amino]phenylboronic acid
• Synonyms: 3-BUTOXYCARBONYLAMINOPHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.670502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7977085
• LogD (pH = 7.4): 2.7754278
• Log P: 2.798
• Molar Refractivity: 60.9637 cm^3
• Polarizability: 24.644484 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%