N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 90318
• Molecular Formular: C15H22BNO3
• Molecular Mass: 275.15108
• Monoisotopic Mass: 275.16927397
• SMILES: B1(c2ccc(cc2)C(=O)N(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-9-7-11(8-10-12)13(18)17(5)6/h7-10H,1-6H3
• InChIKey: OZAOMJCDURFBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 4-(N,N-DIMETHYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER; N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Dimethylcarbamoyl)benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 400727-57-3
• PubChem SID: 162077138
• PubChem CID: 4712678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0444999
• LogD (pH = 7.4): 3.0445
• Log P: 3.0445
• Molar Refractivity: 74.5849 cm^3
• Polarizability: 30.511866 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%