6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 287977
• Molecular Formular: C14H18BNO4
• Molecular Mass: 275.10802
• Monoisotopic Mass: 275.13288846
• SMILES: CC1(C)OB(OC1(C)C)c1cc2c(OCC(=O)N2)cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO4/c1-13(2)14(3,4)20-15(19-13)9-5-6-11-10(7-9)16-12(17)8-18-11/h5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: ZXOSNHPLTJAXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 943994-02-3
• MDL Number: MFCD12755796
• PubChem SID: 180673508
• PubChem CID: 46856474

CALCULATED PROPERTIES

• Acid pKa: 11.536904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6828997
• LogD (pH = 7.4): 2.682869
• Log P: 2.6829
• Molar Refractivity: 70.4802 cm^3
• Polarizability: 28.838985 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%