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

• ChemBase ID: 815333
• Molecular Formular: C18H26BNO4
• Molecular Mass: 331.21434
• Monoisotopic Mass: 331.19548872
• SMILES: C(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1C(COCC1)C
• Canonical SMILES: CC1COCCN1C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BNO4/c1-13-12-22-11-10-20(13)16(21)14-6-8-15(9-7-14)19-23-17(2,3)18(4,5)24-19/h6-9,13H,10-12H2,1-5H3
• InChIKey: FINKPPWWVYGYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.115
• LogD (pH = 7.4): 3.115
• Log P: 3.115
• Molar Refractivity: 88.0782 cm^3
• Polarizability: 36.004723 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%