4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine

• ChemBase ID: 75477
• Molecular Formular: C18H28BNO4
• Molecular Mass: 333.23022
• Monoisotopic Mass: 333.21113878
• SMILES: O1B(c2ccc(cc2)OCCN2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C18H28BNO4/c1-17(2)18(3,4)24-19(23-17)15-5-7-16(8-6-15)22-14-11-20-9-12-21-13-10-20/h5-8H,9-14H2,1-4H3
• InChIKey: ZHMKOJLQGMTKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine
• Synonyms: 4-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}morpholine; 4-(2-Morpholin-4-ylethoxy)benzeneboronic acid, pinacol ester 97%

Database IDs

• CAS Number: 690636-28-3
• MDL Number: MFCD04440857
• PubChem SID: 162040395
• PubChem CID: 4625910

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2124543
• LogD (pH = 7.4): 3.2287695
• Log P: 3.2842
• Molar Refractivity: 89.2699 cm^3
• Polarizability: 37.213398 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant