N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide

• ChemBase ID: 290899
• Molecular Formular: C17H24BNO3
• Molecular Mass: 301.18836
• Monoisotopic Mass: 301.18492403
• SMILES: CC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
• Canonical SMILES: CC(=O)NC1(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H24BNO3/c1-12(20)19-17(10-11-17)13-6-8-14(9-7-13)18-21-15(2,3)16(4,5)22-18/h6-9H,10-11H2,1-5H3,(H,19,20)
• InChIKey: KKDGCTCNAIFTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide
• IUPAC Traditional name: N-{1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide
• Synonyms: N-(1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)acetamide

Database IDs

• CAS Number: 1218789-39-9
• PubChem SID: 180676430
• PubChem CID: 46739664

CALCULATED PROPERTIES

• Acid pKa: 13.970158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9761
• LogD (pH = 7.4): 2.9761
• Log P: 2.9761
• Molar Refractivity: 80.7311 cm^3
• Polarizability: 33.6804 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%