[4-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-yl]boronic acid

• ChemBase ID: 810367
• Molecular Formular: C13H16BNO4
• Molecular Mass: 261.08144
• Monoisotopic Mass: 261.1172384
• SMILES: B(O)(O)C1=COc2c(N1C(=O)C(C)(C)C)cccc2
• Canonical SMILES: O=C(C(C)(C)C)N1C(=COc2c1cccc2)B(O)O
• InChI: InChI=1S/C13H16BNO4/c1-13(2,3)12(16)15-9-6-4-5-7-10(9)19-8-11(15)14(17)18/h4-8,17-18H,1-3H3
• InChIKey: XQSKLUZQSOLPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-yl]boronic acid
• IUPAC Traditional name: 4-(2,2-dimethylpropanoyl)-1,4-benzoxazin-3-ylboronic acid
• Synonyms: 4-(2,2-DIMETHYLPROPANOYL)-4H-1,4-BENZOXAZIN-3-YLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.08384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8728874
• LogD (pH = 7.4): 2.864145
• Log P: 2.873
• Molar Refractivity: 75.4542 cm^3
• Polarizability: 27.350906 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%