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

• ChemBase ID: 144534
• Molecular Formular: C16H20BNO3
• Molecular Mass: 285.1459
• Monoisotopic Mass: 285.15362391
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)NCC#C
• Canonical SMILES: C#CCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO3/c1-6-10-18-14(19)12-8-7-9-13(11-12)17-20-15(2,3)16(4,5)21-17/h1,7-9,11H,10H2,2-5H3,(H,18,19)
• InChIKey: BJJVNRNPHMBKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(prop-2-yn-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester; N-(2-Propynyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(2-Propynylcarbamoyl)benzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD20275029
• PubChem SID: 162238746
• PubChem CID: 71306495

CALCULATED PROPERTIES

• Acid pKa: 14.33691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0718
• LogD (pH = 7.4): 3.0718
• Log P: 3.0718
• Molar Refractivity: 77.2684 cm^3
• Polarizability: 31.255692 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C; 90-95°C

Safety Information

• German water hazard class: 2
• TSCA Listed: 否

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H20BNO3

DETAILS

Sigma Aldrich - 706248

Packaging
1, 5 g in glass bottle