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

• ChemBase ID: 136146
• Molecular Formular: C16H20BNO3
• Molecular Mass: 285.1459
• Monoisotopic Mass: 285.15362391
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)NCC#C
• Canonical SMILES: C#CCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO3/c1-6-11-18-14(19)12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17/h1,7-10H,11H2,2-5H3,(H,18,19)
• InChIKey: BUZIZNWTLHGQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(prop-2-yn-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-(2-Propynyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; [4-(Prop-2-ynylamine-1-carbonyl)phenyl]boronic acid pinacol ester; 4-(2-Propynylcarbamoyl)phenylboronic acid pinacol ester; N-(1-Propyn-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Propargylaminocarbonyl)benzeneboronic acid pinacol ester; N-(2-丙炔基)-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯甲酰胺; [4-(丙-2-炔基胺-1-羰基)苯基]硼酸频哪醇酯; 4-(2-丙炔基氨基甲酰)苯基硼酸频哪醇酯; 4-(炔丙基胺羰基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-49-8
• MDL Number: MFCD11113041
• PubChem SID: 162230417
• PubChem CID: 46739749

CALCULATED PROPERTIES

• Acid pKa: 14.1568575
• 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: 31.256521 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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