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

• ChemBase ID: 291519
• Molecular Formular: C17H23BClNO4
• Molecular Mass: 351.63282
• Monoisotopic Mass: 351.1408663
• SMILES: O=C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)N1CCOCC1
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCOCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)12-5-6-13(14(19)11-12)15(21)20-7-9-22-10-8-20/h5-6,11H,7-10H2,1-4H3
• InChIKey: MKHFRXPMAZUUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• IUPAC Traditional name: 4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• Synonyms: (2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone

Database IDs

• CAS Number: 1092563-48-8
• MDL Number: MFCD18837623
• PubChem SID: 180677050
• PubChem CID: 56737704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2199
• LogD (pH = 7.4): 3.2199
• Log P: 3.2199
• Molar Refractivity: 88.4642 cm^3
• Polarizability: 36.0783 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%