N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 87735
• Molecular Formular: C17H25BN2O3
• Molecular Mass: 316.203
• Monoisotopic Mass: 316.19582307
• SMILES: B1(c2ccc(cc2)NC(=O)N2CCCC2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(N1CCCC1)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-9-14(10-8-13)19-15(21)20-11-5-6-12-20/h7-10H,5-6,11-12H2,1-4H3,(H,19,21)
• InChIKey: YYWNYUFLSXVMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 4-[(Pyrrolidin-1-ylcarbonyl)amino]benzeneboronic acid, pinacol ester 97%; 4-(1-Pyrrolidinylcarbonylamino)benzeneboronic acid pinacol ester; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide; 4-(1-吡咯烷基羰基氨基)苯硼酸频哪酯

Database IDs

• CAS Number: 874290-95-6
• MDL Number: MFCD08689514
• PubChem SID: 162074775
• PubChem CID: 44119373

CALCULATED PROPERTIES

• Acid pKa: 12.604234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7733
• LogD (pH = 7.4): 3.7732973
• Log P: 3.7733
• Molar Refractivity: 86.5872 cm^3
• Polarizability: 34.8088 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245°C; 243-245°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%