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

• ChemBase ID: 75488
• Molecular Formular: C19H30BNO4
• Molecular Mass: 347.2568
• Monoisotopic Mass: 347.22678885
• SMILES: O1B(c2ccc(cc2)OCCCN2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCCN1CCOCC1
• InChI: InChI=1S/C19H30BNO4/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-13-5-10-21-11-14-22-15-12-21/h6-9H,5,10-15H2,1-4H3
• InChIKey: CNKVMMVQJAQTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine
• IUPAC Traditional name: 4-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine
• Synonyms: 4-{3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}morpholine; 4-(3-Morpholin-4-ylpropoxy)benzeneboronic acid, pinacol ester 98%

Database IDs

• MDL Number: MFCD04440858
• PubChem SID: 162040406
• PubChem CID: 4649072

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8165368
• LogD (pH = 7.4): 3.1883173
• Log P: 3.3363
• Molar Refractivity: 94.1353 cm^3
• Polarizability: 39.055393 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant