1-(morpholin-4-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol

• ChemBase ID: 87788
• Molecular Formular: C19H30BNO5
• Molecular Mass: 363.2562
• Monoisotopic Mass: 363.22170347
• SMILES: O1B(c2ccc(cc2)OCC(O)CN2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: OC(CN1CCOCC1)COc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H30BNO5/c1-18(2)19(3,4)26-20(25-18)15-5-7-17(8-6-15)24-14-16(22)13-21-9-11-23-12-10-21/h5-8,16,22H,9-14H2,1-4H3
• InChIKey: KWZNEYVPRBSKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(morpholin-4-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol
• Synonyms: 1-(Morpholin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-ol; 4-(2-Hydroxy-3-morpholin-4-ylpropoxy)benzeneboronic acid, pinacol ester 98%

Database IDs

• CAS Number: 756520-73-7
• MDL Number: MFCD09258653
• PubChem SID: 162074828
• PubChem CID: 21111379

CALCULATED PROPERTIES

• Acid pKa: 14.078801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5049438
• LogD (pH = 7.4): 2.5515137
• Log P: 2.6117
• Molar Refractivity: 95.2324 cm^3
• Polarizability: 39.678986 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125°C

Safety Information

• Storage Warning: Irritant/Keep Cold