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

• ChemBase ID: 810231
• Molecular Formular: C16H22BNO3
• Molecular Mass: 287.16178
• Monoisotopic Mass: 287.16927397
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)NC1CC1
• InChI: InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-5-6-11(10-12)14(19)18-13-8-9-13/h5-7,10,13H,8-9H2,1-4H3,(H,18,19)
• InChIKey: HKYJPDOXJIFTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-cyclopropyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 3-(N-CYCLOPROPYLAMINOCARBONYL)PHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 914397-31-2

CALCULATED PROPERTIES

• Acid pKa: 14.594492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1941998
• LogD (pH = 7.4): 3.1942
• Log P: 3.1942
• Molar Refractivity: 76.8994 cm^3
• Polarizability: 31.624483 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%