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

• ChemBase ID: 87742
• Molecular Formular: C17H25BN2O4
• Molecular Mass: 332.2024
• Monoisotopic Mass: 332.19073769
• SMILES: O1B(c2ccc(cc2)NC(=O)N2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O4/c1-16(2)17(3,4)24-18(23-16)13-5-7-14(8-6-13)19-15(21)20-9-11-22-12-10-20/h5-8H,9-12H2,1-4H3,(H,19,21)
• InChIKey: NPVFWSDIINWNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide
• IUPAC Traditional name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide
• Synonyms: 4-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}morpholine; 4-{[(Morpholin-4-yl)carbonyl]amino}benzeneboronic acid, pinacol ester 98%; N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine-4-carboxamide; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxamide; 4-(4-Morpholinylcarbonylamino)benzeneboronic acid pinacol ester; 4-(4-吗啉基羰基氨基)苯硼酸频哪酯

Database IDs

• CAS Number: 874290-97-8
• MDL Number: MFCD08689495
• PubChem SID: 162074782
• PubChem CID: 44119148

CALCULATED PROPERTIES

• Acid pKa: 12.580878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1051
• LogD (pH = 7.4): 3.1050973
• Log P: 3.1051
• Molar Refractivity: 88.1207 cm^3
• Polarizability: 35.51172 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250°C; 248-250°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%