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

• ChemBase ID: 298085
• Molecular Formular: C18H26BNO3
• Molecular Mass: 315.21494
• Monoisotopic Mass: 315.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CCCC1
• InChI: InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)14-11-9-13(10-12-14)16(21)20-15-7-5-6-8-15/h9-12,15H,5-8H2,1-4H3,(H,20,21)
• InChIKey: ZEYNCUYCJKNKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(N-Cyclopentylcarbamoyl)benzeneboronic acid pinacol ester; 4-(N-环戊己氨基甲酰基)苯硼酸频哪酯

Database IDs

• CAS Number: 933987-10-1
• MDL Number: MFCD16660857
• PubChem SID: 180683616
• PubChem CID: 57415694

CALCULATED PROPERTIES

• Acid pKa: 14.414196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9867997
• LogD (pH = 7.4): 3.9868
• Log P: 3.9868
• Molar Refractivity: 86.1014 cm^3
• Polarizability: 35.308567 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%