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

• ChemBase ID: 810226
• Molecular Formular: C15H22BNO4
• Molecular Mass: 291.15048
• Monoisotopic Mass: 291.16418859
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)12-7-5-6-11(10-12)13(19)17-8-9-18/h5-7,10,18H,8-9H2,1-4H3,(H,17,19)
• InChIKey: UGQVQMMBKIVZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-[2-HYDROXYETHYL]BENZAMIDE-3-BORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 943911-66-8

CALCULATED PROPERTIES

• Acid pKa: 14.434899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0549
• LogD (pH = 7.4): 2.0549
• Log P: 2.0549
• Molar Refractivity: 75.9805 cm^3
• Polarizability: 31.140371 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%