4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine

• ChemBase ID: 101648
• Molecular Formular: C17H24BNO4
• Molecular Mass: 317.18776
• Monoisotopic Mass: 317.17983865
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(20)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3
• InChIKey: ZOPBEWUNCNLYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• IUPAC Traditional name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• Synonyms: 4-(Morpholinocarbonyl)phenylboronic acid, pinacol ester; 4-(Morpholine)carboxamidophenylboronic acid, pinacol ester; 4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester; 4-(MORPHOLINE-4-CARBONYL)PHENYLBORONIC ACID PINACOL ESTER; 4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine; 4-(4-Morpholinylcarbonyl)benzeneboronic acid pinacol ester; 4-(吗啉)羧酰氨基苯硼酸频哪醇酯; 4-(吗啉-4-羰基)苯硼酸频哪醇酯; 4-(4-吗啉羰基)苯硼酸频哪酯

Database IDs

• CAS Number: 656239-38-2
• MDL Number: MFCD05863913
• PubChem SID: 24885395; 162088892
• PubChem CID: 2760141

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7019
• LogD (pH = 7.4): 2.7019
• Log P: 2.7019
• Molar Refractivity: 83.6594 cm^3
• Polarizability: 34.16563 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-193 °C; 187-193°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C17H24BNO4

DETAILS

Sigma Aldrich - 677809

Packaging
1, 5 g in glass bottle